Crystallography Open Database

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4037663 CIFC2 H5 N O2P 327.0145; 7.0145; 5.4826
90; 90; 120
233.62Brunner, Henri; Tsuno, Takashi; Balázs, Gábor
Chiral Selectivity in the Achiral Amino Acid Glycine.
The Journal of organic chemistry, 2019
4037662 CIFC2 H5 N O2P 317.0167; 7.0167; 5.4894
90; 90; 120
234.06Brunner, Henri; Tsuno, Takashi; Balázs, Gábor
Chiral Selectivity in the Achiral Amino Acid Glycine.
The Journal of organic chemistry, 2019
4036254 CIFC11 H14 O3P 15.8748; 6.6516; 7.3831
67.621; 84.526; 66.767
244.64Mostinski, Yelena; Valerio, Viviana; Lankri, David; Tsvelikhovsky, Dmitry
Synthesis of Tricyclic Spiranoid Lactones via I2/Sm(II)- and I2/Pd(0)-Mediated Cyclizations of a Common Cycloalkylmethylene Precursor.
The Journal of organic chemistry, 2015, 80, 10464-10473
4033701 CIFC7 H5 Cl3 O4P -15.8299; 6.6662; 7.1505
102.337; 112.745; 95.285
245.61Kaleta, Jiří; Rončević, Igor; Císařová, Ivana; Dračínský, Martin; Šolínová, Veronika; Kašička, Václav; Michl, Josef
Bridge-Chlorinated Bicyclo[1.1.1]pentane-1,3-dicarboxylic Acids.
The Journal of organic chemistry, 2019, 84, 2448-2461
4029008 CIFC7 H14 Cl2 O2P 15.0136; 5.3946; 9.3077
84.817; 82.484; 80.657
245.65Swatschek, Jörg; Grothues, Lydia; Bauer, Jonathan O.; Strohmann, Carsten; Christmann, Mathias
A Formal, One-Pot β-Chlorination of Primary Alcohols and Its Utilization in the Transformation of Terpene Feedstock and the Synthesis of a C2-Symmetrical Terminal Bis-Epoxide.
The Journal of organic chemistry, 2014, 79, 976
4026067 CIFC2 H4 OP 1 21/n 14.633; 8.4; 6.577
90; 100.37; 90
251.8Simon Grabowsky; Tanja Schirmeister; Carsten Paulmann; Thomas Pfeuffer; Peter Luger
Effect of Electron-Withdrawing Substituents on the Epoxide Ring: An Experimental and Theoretical Electron Density Analysis of a Series of Epoxide Derivatives
Journal of Organic Chemistry, 2011, 76, 1305-1318
4021477 CIFC10 H17 N OP 16.2686; 8.196; 6.084
111.81; 101.01; 110.62
252.3Fraser F. Fleming; Zhiyu Zhang; Guoqing Wei; Omar W. Steward
C-Metalated Nitriles: Electrophile-Dependent Alkylations and Acylations
Journal of Organic Chemistry, 2006, 71, 1430-1435
4028709 CIFC10 H16 O5P 16.0447; 6.9522; 7.2801
72.905; 71.641; 69.728
266.45Dominik Hager; Christian Paulitz; Jörg Tiebes; Peter Mayer; Dirk Trauner
Total Synthesis of Herbicidin C and Aureonuclemycin: Impasses and New Avenues
Journal of Organic Chemistry, 2013, 78, 10784-10801
4027001 CIFC11 H17 N O3P 15.8915; 6.4911; 8.4228
107.971; 101.168; 105.691
281.14Adele E. Pasqua; James J. Crawford; De-Liang Long; Rodolfo Marquez
Protecting Group Free, Stereocontrolled Synthesis of β-Halo-enamides
Journal of Organic Chemistry, 2012, 77, 2149-2158
4026855 CIFC16 H16 OP -15.7182; 5.9604; 8.6336
96.773; 92.481; 99.717
287.41Prasad Ganji; Hasim Ibrahim
Deoxygenation of Hydroquinones as a General Route to Norbornane-Fused Aromatic Systems: An Entry into Substituted and Functionalized Dimethano- and Methanoanthracenes
Journal of Organic Chemistry, 2012, 77, 511-518
4038248 CIFC3 H3 Br N2 O3P 1 21 16.849; 6.272; 7.042
90; 106.901; 90
289.4Matsubara, Ryosuke; Ando, Akihiro; Hasebe, Hayu; Kim, Hojin; Tsuneda, Takao; Hayashi, Masahiko
Synthesis and Synthetic Application of Chloro- and Bromofuroxans.
The Journal of organic chemistry, 2020, 85, 5959-5972
4022252 CIFC5 H5 N3 O2P 1 21/m 13.777; 9.4807; 8.2024
90; 98.348; 90
290.604Gary W. Breton; Kenneth L. Martin
Are 1,2-Dihydrodiazetes Aromatic? An Experimental and Computational Investigation
Journal of Organic Chemistry, 2002, 67, 6699-6704
4038891 CIFC5 H3 Cl N4P 1 21/m 16.9527; 6.30259; 7.5416
90; 114.963; 90
299.6Korsik, Marat; Tse, Edwin; Smith, David G.; Lewis, William; Rutledge, Peter J.; Todd, Matthew H.
Tele-substitution Reactions in the Synthesis of a Promising Class of 1,2,4-Triazolo[4,3-a]pyrazine-Based Antimalarials.
The Journal of organic chemistry, 2020
4038101 CIFC4 H9 N O2 SP 1 21/m 15.4761; 8.8259; 6.3408
90; 101.156; 90
300.67Blahun, Oleksandr P.; Rozhenko, Alexander B.; Rusanov, Eduard; Zhersh, Serhii; Tolmachev, Andrey A.; Volochnyuk, Dmitriy M.; Grygorenko, Oleksandr O.
Twisting and turning the sulfonamide bond: synthetic, quantum chemical and crystallographic study.
The Journal of organic chemistry, 2020
4037661 CIFC2 H5 N O2P 1 21/n 15.0931; 11.8467; 5.4611
90; 111.883; 90
305.76Brunner, Henri; Tsuno, Takashi; Balázs, Gábor
Chiral Selectivity in the Achiral Amino Acid Glycine.
The Journal of organic chemistry, 2019
4020583 CIFC6 H4 Br N OP 1 21 16.436; 3.8375; 12.878
90; 104.65; 90
307.7Ivan Halasz; Ernest Meštrović; Helena Čičak; Zlatko Mihalić; Hrvoj Vančik
Solid-State Reaction Mechanisms in Monomer-Dimer Interconversions of p-Bromonitrosobenzene. Single-Crystal-to-Single-Crystal Photodissociation and Formation of New Non-van der Waals Close Contacts
Journal of Organic Chemistry, 2005, 70, 8461-8467
4039010 CIF
HKL
C16 H17 O2P -13.9361; 8.1328; 10.09
103.215; 98.917; 94.489
308.46Néron, Sébastien; Morency, Mathieu; Malveau, Cédric; Maris, Thierry; Iftimie, Radu; Wuest, James D.
Diphenoquinhydrones and Related Hydrogen-Bonded Charge-Transfer Complexes
The Journal of organic chemistry, 2022, 87, 15796-15805
4029898 CIFC4 H4 N6 O2P 1 21/c 19.1187; 5.06264; 6.6952
90; 91.508; 90
308.97Vo, Hoa-Lan; Arthur, Jordan L.; Capdevila-Cortada, Marçal; Lapidus, Saul H.; Stephens, Peter W.; Novoa, Juan J.; Arif, Atta M.; Nagi, Ramneet K.; Bartl, Michael H.; Miller, Joel S.
Structure and Properties of Nitrogen-Rich 1,4-Dicyanotetrazine, C4N6: A Comparative Study with Related Tetracyano Electron Acceptors.
The Journal of organic chemistry, 2014, 79, 8189-8201
4027304 CIFC14 H4 F6 N4P -14.693; 8.435; 8.485
103.867; 102.721; 99.713
309.3Sonja Geib; Susanne C. Martens; Ute Zschieschang; Florian Lombeck; Hubert Wadepohl; Hagen Klauk; Lutz H. Gade
1,3,6,8-Tetraazapyrenes: Synthesis, Solid-State Structures, and Properties as Redox-Active Materials
Journal of Organic Chemistry, 2012, 77, 6107-6116
4034706 CIFC5 H3 F2 N O3P -15.093; 5.618; 11.155
84.307; 83.682; 78.046
309.4Chalyk, Bohdan A.; Khutorianskyi, Andrii; Lysenko, Andrii; Fil, Yulia; Kuchkovska, Yuliya O.; Gavrilenko, Konstantin S.; Bakanovych, Iulia; Moroz, Yurii S.; Gorlova, Alina O.; Grygorenko, Oleksandr O.
Regioselective Synthesis of Functionalized 3- or 5-Fluoroalkyl Isoxazoles and Pyrazoles from Fluoroalkyl Ynones and Binucleophiles.
The Journal of organic chemistry, 2019
4039025 CIF
HKL
C6 H10 N4P 1 21/c 17.7694; 5.5029; 7.4694
90; 101.064; 90
313.41Johann O. E. Sosoe; Cédric Malveau; Thierry Maris; Radu Iftimie; James D. Wuest
Refreshing the Legacy of Rudolf Nietzki: Benzene-1,2,4,5-tetramine and Related Compounds
Journal of Organic Chemistry, 2023, 88, 16302-16314
4027647 CIFC6 H7 N3 OP -15.6718; 7.7144; 8.1495
68.847; 80.1; 71.118
314.04Borys Ośmiałowski; Erkki Kolehmainen; Satu Ikonen; Arto Valkonen; Adam Kwiatkowski; Izabela Grela; Esa Haapaniemi
2-Acylamino- and 2,4-Bis(acylamino)pyrimidines as Supramolecular Synthons Analyzed by Multiple Noncovalent Interactions. DFT, X-ray Diffraction, and NMR Spectral Studies
Journal of Organic Chemistry, 2012, 77, 9609-9619
4038750 CIFC4 H8 Cl F2 NP -16.0157; 7.4732; 7.6279
106.605; 105.053; 91.961
315.16Chernykh, Anton V.; Olifir, Oleksandr S.; Kuchkovska, Yuliya O.; Volochnyuk, Dmitriy M.; Yarmolchuk, Vladimir S.; Grygorenko, Oleksandr O.
Fluoroalkyl-Substituted Cyclopropane Derivatives: Synthesis and Physicochemical Properties.
The Journal of organic chemistry, 2020, 85, 12692-12702
4027860 CIFC11 H19 N3 O3P 15.7004; 7.3619; 8.3143
108.938; 90.932; 104.803
317.19Jesus M. Aizpurua; Claudio Palomo; Eva Balentová; Azucena Jimenez; Elena Andreieff; Maialen Sagartzazu-Aizpurua; José Ignacio Miranda; Anthony Linden
Chirality-Driven Folding of Short β-Lactam Pseudopeptides
Journal of Organic Chemistry, 2013, 78, 224-237
4033602 CIFC4 H8 Cl F2 NP m n 216.0161; 7.0221; 7.62
90; 90; 90
321.91Chernykh, Anton V.; Melnykov, Kostiantyn P.; Tolmacheva, Nataliya A.; Kondratov, Ivan S.; Radchenko, Dmytro S.; Daniliuc, Constantin G.; Volochnyuk, Dmitriy M.; Ryabukhin, Sergey V.; Kuchkovska, Yuliya O.; Grygorenko, Oleksandr O.
Last of the gem-Difluorocycloalkanes: Synthesis and Characterization of 2,2-Difluorocyclobutyl-Substituted Building Blocks.
The Journal of organic chemistry, 2019, 84, 8487-8496
4020082 CIFC6 H6 N4P 1 21/n 14.966; 9.84; 6.919
90; 107.73; 90
322.1Yasushi Morita; Tsuyoshi Murata; Kozo Fukui; Satoru Yamada; Kazunobu Sato; Daisuke Shiomi; Takeji Takui; Hiroshi Kitagawa; Hideki Yamochi; Gunzi Saito; Kazuhiro Nakasuji
Hydrogen-Bonded Networks in Organic Conductors: Crystal Structures and Electronic Properties of Charge-Transfer Salts of Tetracyanoquinodimethane with 4,4'-Biimidazolium having Multi Protonated States
Journal of Organic Chemistry, 2005, 70, 2739-2744
4035385 CIFC5 H5 B F3 N OP -14.59803; 7.913; 9.0802
99.351; 93.072; 93.314
324.77Sakata, Yuki; Yasui, Eiko; Takatori, Kazuhiko; Suzuki, Yuji; Mizukami, Megumi; Nagumo, Shinji
Syntheses of Polycyclic Tetrahydrofurans by Cascade Reactions Consisting of Five-Membered Ring Selective Prins Cyclization and Friedel-Crafts Cyclization.
The Journal of organic chemistry, 2018, 83, 9103-9118
4026675 CIFC8 H4 N2 O2P 1 21/c 17.331; 3.716; 12.129
90; 98.475; 90
326.8Brian C. Tlach; Aimée L. Tomlinson; Achala Bhuwalka; Malika Jeffries-EL
Tuning the Optical and Electronic Properties of 4,8-Disubstituted Benzobisoxazoles via Alkyne Substitution
Journal of Organic Chemistry, 2011, 76, 8670-8681
4025805 CIFC16 H20 O2P -16.436; 7.537; 7.554
71.507; 87.585; 71.475
328.8Paul M. Alvey; Joseph J. Reczek; Vincent Lynch; Brent L. Iverson
A Systematic Study of Thermochromic Aromatic Donor-Acceptor Materials
Journal of Organic Chemistry, 2010, 75, 7682-7690
4024150 CIFC7 H5 N O SP 1 21 14.3258; 8.982; 8.4721
90; 90.594; 90
329.16Medha N. Kamat; Nigam P. Rath; Alexei V. Demchenko
Versatile Synthesis and Mechanism of Activation of S-Benzoxazolyl Glycosides
Journal of Organic Chemistry, 2007, 72, 6938-6946
4037922 CIFC7 H7 N O3P -13.7878; 9.6277; 10.3407
63.995; 84.352; 80.203
333.86Nikahd, Maryam; Mikusek, Jiri; Yu, Li-Juan; Coote, Michelle L.; Banwell, Martin G.; Ma, Chenxi; Gardiner, Michael G.
Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products.
The Journal of organic chemistry, 2020
4020447 CIFC6 H6 N2 O3P -17.2232; 7.5093; 7.8888
107.757; 103.321; 115.075
335.49Pham, Tien Q.; Pyne, Stephen G.; Skelton, Brian W.; White, Allan H.
Synthesis of Carbocyclic Hydantocidins via Regioselective and Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions to 5-Methylenehydantoins
Journal of Organic Chemistry, 2005, 70, 6369-6377
4022058 CIFC9 H5 NP -13.8203; 8.8878; 10.3102
104.261; 92.738; 92.274
338.42Kara West; Changsheng Wang; Andrei S. Batsanov; Martin R. Bryce
Are Terminal Aryl Butadiynes Stable? Synthesis and X-ray Crystal Structures of a Series of Aryl- and Heteroaryl-butadiynes (Ar-C\τbC-C\τbC-H)
Journal of Organic Chemistry, 2006, 71, 8541-8544
4030028 CIFC15 H14 Br N O4P 16.283; 7.551; 8.088
93.44; 106.67; 109.007
342.5Kohari, Yoshihito; Okuyama, Yuko; Kwon, Eunsang; Furuyama, Taniyuki; Kobayashi, Nagao; Otuki, Teppei; Kumagai, Jun; Seki, Chigusa; Uwai, Koji; Dai, Gang; Iwasa, Tatsuo; Nakano, Hiroto
Enantioselective Diels-Alder Reaction of 1,2-Dihydropyridines with Aldehydes Using β-Amino Alcohol Organocatalyst.
The Journal of organic chemistry, 2014, 79, 9500-9511
4037924 CIFC8 H7 N O2P -16.5474; 7.2418; 7.6043
77.401; 85.073; 78.699
344.7Nikahd, Maryam; Mikusek, Jiri; Yu, Li-Juan; Coote, Michelle L.; Banwell, Martin G.; Ma, Chenxi; Gardiner, Michael G.
Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products.
The Journal of organic chemistry, 2020
4036030 CIFC7 H6 N2 O3P -13.7834; 9.5523; 10.0933
80.562; 80.636; 80.13
351.09Rizzo, Antonio; Mayer, Robert J.; Trauner, Dirk
Biomimetic Approach Toward Enterocin and Deoxyenterocin.
The Journal of organic chemistry, 2019, 84, 1162-1175
4038096 CIFC7 H12 O3P -15.9092; 7.1583; 9.1902
92.766; 105.442; 108.026
352.68Tong, Guanghu; Ding, Zhengwei; Liu, Zhi; Ding, You-Song; Xu, Liang; Zhang, Hailong; Li, Pengfei
Total Synthesis of Prostratin, a Bioactive Tigliane Diterpenoid: Access to Multi-Stereocenter Cyclohexanes from a Phenol.
The Journal of organic chemistry, 2020, 85, 4813-4837
4035860 CIFC6 H5 Cl N4P 1 21/c 13.9913; 6.7117; 13.3807
90; 97.162; 90
355.65Bookser, Brett C.; Weinhouse, Michael I.; Burns, Aaron C.; Valiere, Andrew N.; Valdez, Lino J.; Stanczak, Pawel; Na, Jim; Rheingold, Arnold L.; Moore, Curtis E.; Dyck, Brian
Solvent-Controlled, Site-Selective N-Alkylation Reactions of Azolo-Fused Ring Heterocycles at N1-, N2-, and N3-Positions, Including Pyrazolo[3,4- d]pyrimidines, Purines, [1,2,3]Triazolo[4,5]pyridines, and Related Deaza-Compounds.
The Journal of organic chemistry, 2018, 83, 6334-6353
4022651 CIFC5 H5 N2 Na O4P -13.5647; 10.192; 10.679
109.196; 98.77; 95.216
357.98LeRoy W. Haynes; Virginia B. Pett
Structures of the Intermediates Formed in the Ring-Opening Reaction of 2-Chloro-3-nitropyridine
Journal of Organic Chemistry, 2007, 72, 633-635
4032148 CIFC10 H12 N2 O8 S2P -16.8561; 7.0999; 7.969
70.08; 88.026; 79.211
358.08Guo, Ya-Fei; Mahmood, Sajid; Xu, Bao-Hua; Yao, Xiao-Qian; He, Hong-Yan; Zhang, Suo-Jiang
Oxidation of Aromatic Aldehydes to Esters: A Sulfate Radical Redox System.
The Journal of organic chemistry, 2017, 82, 1591-1599
4021940 CIFC14 H26 N4P -14.8595; 6.1554; 12.589
83.486; 88.86; 74.263
360.09Takashi Mino; Yoshiaki Shirae; Yousuke Sasai; Masami Sakamoto; Tsutomu Fujita
Phosphine-Free Palladium Catalyzed Mizoroki-Heck Reaction Using Hydrazone as a Ligand
Journal of Organic Chemistry, 2006, 71, 6834-6839
4034360 CIFC6 H9 F3 O3P 1 21 15.0898; 7.4264; 9.842
90; 102.18; 90
363.64Quiquempoix, Lucas; Wang, Zhong; Graton, Jérôme; Latchem, Peter G.; Light, Mark; Le Questel, Jean-Yves; Linclau, Bruno
Synthesis of 2,3,4-Trideoxy-2,3,4-trifluoroglucose.
The Journal of organic chemistry, 2019, 84, 5899-5906
4025110 CIFC9 H8 ClP -15.684; 8.214; 8.368
71.037; 82.51; 82.59
364.8Taigo Kashiwabara; Kouichirou Fuse; Takeshi Muramatsu; Masato Tanaka
Synthesis of 1,4-Dichloro-1,3-butadienes by Rhodium Complex Catalyzed Reaction of Terminal Alkynes with Trichloroacetyl Chloride
Journal of Organic Chemistry, 2009, 74, 9433-9439
4025991 CIFC9 H8 N2 OP 1 21 13.883; 13.708; 6.933
90; 96.545; 90
366.6Annamária Molnár; Zoltán Mucsi; Gábor Vlád; Kálmán Simon; Tamás Holczbauer; Benjámin Podányi; Ferenc Faigl; István Hermecz
Ring Transformation of Unsaturated N-Bridgehead Fused Pyrimidin-4(3H)-ones: Role of Repulsive Electrostatic Nonbonded Interaction
Journal of Organic Chemistry, 2011, 76, 696-699
4027307 CIFC16 H4 F10 N4P -14.881; 7.116; 10.683
86.323; 83.458; 88.653
367.8Sonja Geib; Susanne C. Martens; Ute Zschieschang; Florian Lombeck; Hubert Wadepohl; Hagen Klauk; Lutz H. Gade
1,3,6,8-Tetraazapyrenes: Synthesis, Solid-State Structures, and Properties as Redox-Active Materials
Journal of Organic Chemistry, 2012, 77, 6107-6116
4032789 CIFC6 H9 N3 O2C 1 m 17.693; 6.6662; 7.3655
90; 101.9; 90
369.608Huang, Adrian; Wo, Kellie; Lee, So Yeun Christine; Kneitschel, Nika; Chang, Jennifer; Zhu, Kathleen; Mello, Tatsiana; Bancroft, Laura; Norman, Natalie J.; Zheng, Shao-Liang
Regioselective Synthesis, NMR, and Crystallographic Analysis of N1-Substituted Pyrazoles.
The Journal of organic chemistry, 2017, 82, 8864-8872
4025173 CIFC8 H4 N2 S2P 1 21/n 13.8605; 16.025; 6.053
90; 92.31; 90
374.2Jared F. Mike; Jeremy J. Inteman; Arkady Ellern; Malika Jeffries-EL
Facile Synthesis of 2,6-Disubstituted Benzobisthiazoles: Functional Monomers for the Design of Organic Semiconductors
Journal of Organic Chemistry, 2010, 75, 495-497
4021901 CIFC6 H6 O3 S2P -14.811; 7.525; 10.678
83.007; 85.592; 78.525
375.5Nicolas Eghbali; D. Scott Bohle; David N. Harpp
Synthesis of New Cyclic Dialkoxy Disulfides
Journal of Organic Chemistry, 2006, 71, 6659-6661
4032147 CIFH8 N2 O8 S2P 1 21/n 16.1336; 7.936; 7.765
90; 94.959; 90
376.56Guo, Ya-Fei; Mahmood, Sajid; Xu, Bao-Hua; Yao, Xiao-Qian; He, Hong-Yan; Zhang, Suo-Jiang
Oxidation of Aromatic Aldehydes to Esters: A Sulfate Radical Redox System.
The Journal of organic chemistry, 2017, 82, 1591-1599
4037921 CIFC8 H9 N O3P -13.8928; 9.3628; 10.7006
81.053; 83.731; 79.026
376.94Nikahd, Maryam; Mikusek, Jiri; Yu, Li-Juan; Coote, Michelle L.; Banwell, Martin G.; Ma, Chenxi; Gardiner, Michael G.
Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products.
The Journal of organic chemistry, 2020
4025691 CIFC6 H12 O4 SP 1 21 14.8443; 8.1458; 9.669
90; 94.02; 90
380.61Thanikachalam Gunasundari; Srinivasan Chandrasekaran
Enantioselective and Protecting Group-Free Synthesis of 1-Deoxythionojirimycin, 1-Deoxythiomannojirimycin, and 1-Deoxythiotalonojirimycin
Journal of Organic Chemistry, 2010, 75, 6685-6688
4027314 CIFC14 Cl4 F6 N4P -15.101; 7.908; 9.882
80.425; 82.339; 76.7
380.7Sonja Geib; Susanne C. Martens; Ute Zschieschang; Florian Lombeck; Hubert Wadepohl; Hagen Klauk; Lutz H. Gade
1,3,6,8-Tetraazapyrenes: Synthesis, Solid-State Structures, and Properties as Redox-Active Materials
Journal of Organic Chemistry, 2012, 77, 6107-6116
4025806 CIFC18 H24 O2P -16.849; 8.04; 8.248
70.981; 67.81; 68.179
381.2Paul M. Alvey; Joseph J. Reczek; Vincent Lynch; Brent L. Iverson
A Systematic Study of Thermochromic Aromatic Donor-Acceptor Materials
Journal of Organic Chemistry, 2010, 75, 7682-7690
4037918 CIFC8 H9 N O3P -16.9199; 7.5328; 7.9552
96.283; 97.67; 109.017
383.32Nikahd, Maryam; Mikusek, Jiri; Yu, Li-Juan; Coote, Michelle L.; Banwell, Martin G.; Ma, Chenxi; Gardiner, Michael G.
Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products.
The Journal of organic chemistry, 2020
4036660 CIFC6 H6 N O5 PP -17.462; 7.805; 8.031
68.53; 63.42; 88.31
384.2Dziuganowska, Zofia A.; Ślepokura, Katarzyna; Volle, Jean-Noël; Virieux, David; Pirat, Jean-Luc; Kafarski, Paweł
Structural Analogues of Selfotel.
The Journal of organic chemistry, 2016, 81, 4947-4954
4036649 CIFC8 H10 N2P -14.1693; 8.687; 10.729
95.442; 90.247; 95.864
384.78Kerisit, Nicolas; Rouxel, Cédric; Colombel-Rouen, Sophie; Toupet, Loïc; Guillemin, Jean-Claude; Trolez, Yann
Synthesis, Chemistry, and Photochemistry of Methylcyanobutadiyne in the Context of Space Science.
The Journal of organic chemistry, 2016, 81, 3560-3567
4036211 CIFC14 H22 O8P 16.098; 7.378; 9.239
106.18; 100.896; 96.42
386Blade, Helen; Bradley, Derek; Diorazio, Louis; Evans, Timothy; Hayter, Barry R.; Howell, Gareth P.
Modular Synthesis of Constrained Ethyl (cEt) Purine and Pyrimidine Nucleosides.
The Journal of organic chemistry, 2015, 80, 5337-5343
4021836 CIFC17 H23 N O4P 15.502; 6.094; 12.278
95.19; 91.88; 108.79
387.3Sk. Sahabuddin; Ashim Roy; Michael G. B. Drew; Biswajit Gopal Roy; Basudeb Achari; Sukhendu B. Mandal
Sequential Ring-Closing Metathesis and Nitrone Cycloaddition on Glucose-Derived Substrates: A Divergent Approach to Analogues of Spiroannulated Carbanucleosides and Conformationally Locked Nucleosides
Journal of Organic Chemistry, 2006, 71, 5980-5992
4027223 CIFC10 H8 O2P 1 21 14.05; 16.162; 5.946
90; 94.298; 90
388.1Veerababurao Kavala; Cheng-Chuan Wang; Deepak Kumar Barange; Chun-Wei Kuo; Po-Min Lei; Ching-Fa Yao
Synthesis of Isocoumarin Derivatives via the Copper-Catalyzed Tandem Sequential Cyclization of 2- Halo-N-phenyl Benzamides and Acyclic 1,3-Diketones
Journal of Organic Chemistry, 2012, 77, 5022-5029
4022453 CIFC18 H14 O2 S2P -13.929; 10.038; 11.006
114.32; 92.99; 92.9
393.8Pierre Frère; Jean-Manuel Raimundo; Philippe Blanchard; Jacques Delaunay; Pascal Richomme; Jean-Louis Sauvajol; Jesus Orduna; Javier Garin; Jean Roncali
Effect of Local Molecular Structure on the Chain-Length Dependence of the Electronic Properties of Thiophene-Based π-Conjugated Systems
Journal of Organic Chemistry, 2003, 68, 7254-7265
4027546 CIFC6 H6 B I O2P -14.9134; 7.2588; 11.1904
93.4364; 92.2282; 95.7291
396Nicolas Gernigon; Raed M. Al-Zoubi; Dennis G. Hall
Direct Amidation of Carboxylic Acids Catalyzed byortho-Iodo Arylboronic Acids: Catalyst Optimization, Scope, and Preliminary Mechanistic Study Supporting a Peculiar Halogen Acceleration Effect
Journal of Organic Chemistry, 2012, 77, 8386-8400
4024218 CIFC7 H3 I N4P 1 21 14.3247; 6.9071; 13.3984
90; 97.715; 90
396.6Ghenia Bentabed-Ababsa; Fernando Blanco; Aïcha Derdour; Florence Mongin; François Trécourt; Guy Quéguiner; Rafael Ballesteros; Belén Abarca
Deprotonative Magnesation and Cadmation of [1,2,3]Triazolo[1,5-a]pyridines
Journal of Organic Chemistry, 2009, 74, 163-169
4024387 CIFC13 H20 Br2 O5P 15.5066; 8.4345; 9.5074
64.62; 89.601; 89.365
398.93D. Christopher Braddock; David S. Millan; Yolanda Pérez-Fuertes; Rebecca H. Pouwer; Richard N. Sheppard; Savade Solanki; Andrew J. P. White
Bromonium Ion Induced Transannular Oxonium Ion Formation-Fragmentation in Model Obtusallene Systems and Structural Reassignment of Obtusallenes V-VII
Journal of Organic Chemistry, 2009, 74, 1835-1841
4026344 CIFC7 H5 Br N2 SP -15.992; 7.978; 9.542
67.835; 71.955; 77.75
399.3Bin Hu; Shu-Jun Fu; Feng Xu; Tao Tao; Hao-Yu Zhu; Kou-Sen Cao; Wei Huang; Xiao-Zeng You
Linear Heterocyclic Aromatic Fluorescence Compounds Having Various Donor-Acceptor Spacers Prepared by the Combination of Carbon-Carbon Bond and Carbon-Nitrogen Bond Cross-Coupling Reactions
Journal of Organic Chemistry, 2011, 76, 4444-4456
4029353 CIFC7 H6 N4 SP -13.8592; 8.4044; 12.5408
87.517; 85.342; 81.578
400.83Koyioni, Maria; Manoli, Maria; Manolis, Manos J.; Koutentis, Panayiotis A.
Reinvestigating the Reaction of 1H-Pyrazol-5-amines with 4,5-Dichloro-1,2,3-dithiazolium Chloride: A Route to Pyrazolo[3,4-c]isothiazoles and Pyrazolo[3,4-d]thiazoles.
The Journal of organic chemistry, 2014, 79, 4025-4037
4036645 CIFC8 H8 O S2P -16.8851; 7.9251; 8.1801
85.683; 89.92; 64.419
401.21Prasad, Poonam Rajesh; Selvakumar, Karuthapandi; Singh, Harkesh B.; Butcher, Ray J.
Synthesis, Structure, and Bonding of 1-Oxa-6,6aλ(4)- chalcogenopentalenes and Related Derivatives; The Role of Intramolecular Coordination.
The Journal of organic chemistry, 2016, 81, 3214-3226
4022972 CIFC8 H8 O5P 1 21/m 17.678; 6.5331; 8.0416
90; 94.255; 90
402.26Jinhua Song; Yi Xiong Lei; Zvi Rappoport
The First Solid Enols of Anhydrides. Structure, Properties, and Enol/Anhydride Equilibria
Journal of Organic Chemistry, 2007, 72, 9152-9162
4028172 CIFC8 H9 N3 OP -16.7751; 7.1451; 8.7889
76.749; 76.821; 83.472
402.38Yu-Chiao Shih; Ya-Ying Yang; Chun-Chi Lin; Tun-Cheng Chien
Synthesis of 6-Alkyluridines from 6-Cyanouridine via Zinc(II) Chloride-Catalyzed Nucleophilic Substitution with Alkyl Grignard Reagents
Journal of Organic Chemistry, 2013, 78, 4027-4036
4024565 CIFC6 H12 Cl N O3P 1 21 15.7387; 10.1683; 7.2104
90; 106.152; 90
404.14Benson J. Edagwa; Carol M. Taylor
Peptides Containing γ,δ-Dihydroxy-l-leucine
Journal of Organic Chemistry, 2009, 74, 4132-4136
4036771 CIFC13 H25 Br O4P 16.0963; 8.7014; 8.705
66.516; 73.36; 87.831
404.25Malassis, Julien; Bartlett, Nathan; Hands, Kane; Selby, Matthew D.; Linclau, Bruno
Total Synthesis of (-)-Luminacin D.
The Journal of organic chemistry, 2016, 81, 3818-3837
4032475 CIFC6 N6 S3P m n 2114.218; 3.651; 7.7954
90; 90; 90
404.66Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
Molecular Organization of 2,1,3-Benzothiadiazoles in the Solid State.
The Journal of organic chemistry, 2017
4022267 CIFC8 H8 N2 SP -16.8858; 7.7556; 8.0654
72.509; 80.435; 87.671
405.08Don D. Kenning; Kari A. Mitchell; Tessa R. Calhoun; Melanie R. Funfar; Daniel J. Sattler; Seth C. Rasmussen
Thieno[3,4-b]pyrazines: Synthesis, Structure, and Reactivity
Journal of Organic Chemistry, 2002, 67, 9073-9076
4021371 CIFC7 H13 N O4P 1 21/m 16.3437; 6.455; 10.061
90; 98.465; 90
407.52Cheol-Min Park
Concise Synthesis of 3,7-Dioxa-9-aza-bicyclo[3,3,1]-nonane
Journal of Organic Chemistry, 2006, 71, 413-415
4035179 CIFC22 H16 N2 OP 15.3633; 9.1569; 9.3749
115.199; 93.554; 98.472
408.03Kumar, Rakesh; Chaudhary, Sandeep; Kumar, Rohit; Upadhyay, Pooja; Sahal, Dinkar; Sharma, Upendra
Catalyst and Additive-Free Diastereoselective 1,3-Dipolar Cycloaddition of Quinolinium Imides with Olefins, Maleimides, and Benzynes: Direct Access to Fused N,N'-Heterocycles with Promising Activity against a Drug-Resistant Malaria Parasite.
The Journal of organic chemistry, 2018, 83, 11552-11570
4026481 CIFC9 H8 N2 O2P -15.6864; 7.6634; 10.3029
109.174; 96.472; 101.156
408.46Matthew Bancerz; Michael K. Georges
Verdazyl Radicals as Substrates for Organic Synthesis: A Synthesis of 3-Methyl-5-aryl-1,3,4-oxadiazolones
Journal of Organic Chemistry, 2011, 76, 6377-6382
4037923 CIFC7 H6 F3 N O3P -16.225; 7.862; 8.7433
103.85; 94.753; 95.55
411Nikahd, Maryam; Mikusek, Jiri; Yu, Li-Juan; Coote, Michelle L.; Banwell, Martin G.; Ma, Chenxi; Gardiner, Michael G.
Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products.
The Journal of organic chemistry, 2020
4037916 CIFC8 H9 N O3P -14.6446; 8.456; 10.71
89.422; 86.974; 80.489
414.27Nikahd, Maryam; Mikusek, Jiri; Yu, Li-Juan; Coote, Michelle L.; Banwell, Martin G.; Ma, Chenxi; Gardiner, Michael G.
Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products.
The Journal of organic chemistry, 2020
4034456 CIFC10 H7 N3P -16.7285; 6.8933; 9.436
96.507; 104.492; 98.12
414.41Ghosh, Sanjib; Roy, Biswajit; Bandyopadhyay, Subhajit
Formation or Cleavage of Rings via Sulfide-Mediated Reduction Offers Background-Free Detection of Sulfide.
The Journal of organic chemistry, 2019, 84, 12031-12039
4023268 CIFC8 H5 F3 N2 OP -17.0768; 7.601; 8.446
105.013; 93.805; 106.584
415.7Ahmad Basheer; Zvi Rappoport
A Rich Array of Reactions of Cyanomonothiocarbonylmalonamides RNHCSCH(CN)CONHR' and Their Thioenols RNHC(SH)=C(CN)CONHR'
Journal of Organic Chemistry, 2008, 73, 1386-1396
4026533 CIFC21 H14 O2 SeP 15.9088; 8.2275; 8.8385
94.299; 102.726; 93.867
416.386Adriane Sperança; Benhur Godoi; Simone Pinton; Davi F. Back; Paulo H. Menezes; Gilson Zeni
Regioselective Synthesis of Isochromenones by Iron(III)/PhSeSePh-Mediated Cyclization of 2-Alkynylaryl Esters
Journal of Organic Chemistry, 2011, 76, 6789-6797
4023896 CIFC17 H18 F3 N3 O3P 14.649; 6.738; 13.324
87.993; 89.247; 88.2
416.9Cidália M. G. dos Santo; Thomas McCabe; Graeme W. Watson; Paul E. Kruger; Thorfinnur Gunnlaugsson
The Recognition and Sensing of Anions through "Positive Allosteric Effects" Using Simple Urea‒Amide Receptors
Journal of Organic Chemistry, 2008, 73, 9235-9244
4038250 CIFC8 H5 Cl N2 O3P 1 21 16.5586; 7.4628; 8.5758
90; 92.046; 90
419.48Matsubara, Ryosuke; Ando, Akihiro; Hasebe, Hayu; Kim, Hojin; Tsuneda, Takao; Hayashi, Masahiko
Synthesis and Synthetic Application of Chloro- and Bromofuroxans.
The Journal of organic chemistry, 2020, 85, 5959-5972
4030004 CIFC9 H8 O4P -16.4801; 7.5911; 9.3705
89.089; 85.416; 66.739
422.06Hodgson, David M.; Man, Stanislav; Powell, Kimberley J.; Perko, Ziga; Zeng, Minxiang; Moreno-Clavijo, Elena; Thompson, Amber L.; Moore, Michael D.
Intramolecular oxonium ylide formation-[2,3] sigmatropic rearrangement of diazocarbonyl-substituted cyclic unsaturated acetals: a formal synthesis of hyperolactone C.
The Journal of organic chemistry, 2014, 79, 9728-9734
4028560 CIFC8 H5 Br N2 SP -15.8778; 7.415; 9.975
84.049; 87.505; 77.632
422.3Tao Tao; Bin-Bin Ma; Yu-Xin Peng; Xiao-Xu Wang; Wei Huang; Xiao-Zeng You
Asymmetrical/Symmetrical D-π-A/D-π-D Thiazole-Containing Aromatic Heterocyclic Fluorescent Compounds Having the Same Triphenylamino Chromophores
Journal of Organic Chemistry, 2013, 78, 8669-8679
4027312 CIFC16 H2 Br2 F10 N4P -14.959; 8.559; 10.259
90.869; 94.021; 102.739
423.5Sonja Geib; Susanne C. Martens; Ute Zschieschang; Florian Lombeck; Hubert Wadepohl; Hagen Klauk; Lutz H. Gade
1,3,6,8-Tetraazapyrenes: Synthesis, Solid-State Structures, and Properties as Redox-Active Materials
Journal of Organic Chemistry, 2012, 77, 6107-6116
4030114 CIFC7 H15 N O5P 1 21 15.1699; 7.3333; 11.1791
90; 89.7378; 90
423.822Csatayová, Kristína; Davies, Stephen G.; Fletcher, Ai M.; Ford, J. Gair; Klauber, David J.; Roberts, Paul M.; Thomson, James E.
Asymmetric syntheses of (-)-3-epi-Fagomine, (2R,3S,4R)-dihydroxypipecolic acid, and several polyhydroxylated homopipecolic acids.
The Journal of organic chemistry, 2014, 79, 10932-10944
4020751 CIFC10 H6 S2P -15.842; 7.803; 9.58
98.06; 100.15; 91.75
425Kazuo Takimiya; Yasushi Konda; Hideaki Ebata; Naoto Niihara; Tetsuo Otsubo
Facile Synthesis, Structure, and Properties of Benzo[1,2-b:4,5-b']dichalcogenophenes
Journal of Organic Chemistry, 2005, 70, 10569-10571
4023546 CIFC7 H12 N2 O3P -17.4485; 7.6023; 8.1635
90.627; 101.339; 109.74
425.11Christiaan Rijksen; Robin D. Rogers
A Solventless Route to 1-Ethyl-3-methylimidazolium Fluoride Hydrofluoride, [C~2~mim][F].xHF
Journal of Organic Chemistry, 2008, 73, 5582-5584
4039002 CIF
HKL
C12 H8 O2P 1 21/c 13.7666; 11.9321; 9.487
90; 90.18; 90
426.38Néron, Sébastien; Morency, Mathieu; Chen, Liguo; Maris, Thierry; Rocherfort, Dominic; Iftimie, Radu; Wuest, James D.
Diphenoquinone Redux
Journal of Organic Chemistry, 2022, 87, 7673-7695
4028044 CIFC14 H18 Br2 N2 S2P -15.142; 8.5329; 9.86
84.688; 83.755; 85.838
427.35Tao Tao; Yu-Xin Peng; Wei Huang; Xiao-Zeng You
Coplanar Bithiazole-Centered Heterocyclic Aromatic Fluorescent Compounds Having Different Donor/Acceptor Terminal Groups
Journal of Organic Chemistry, 2013, 78, 2472-2481
4028530 CIFC16 H23 N O8P 15.4454; 8.372; 9.793
84.238; 83.54; 78.233
432.9Suresh Dharuman; Preeti Gupta; Pavan K. Kancharla; Yashwant D. Vankar
Synthesis of 2-Nitroglycals from Glycals Using the Tetrabutylammonium Nitrate-Trifluoroacetic Anhydride-Triethylamine Reagent System and Base-Catalyzed Ferrier Rearrangement of Acetylated 2-Nitroglycals
Journal of Organic Chemistry, 2013, 78, 8442-8450
4023313 CIFC22 H24 O2P -16.1109; 8.1002; 9.9882
107.22; 104.065; 102.182
436.21Adam W. Franz; Frank Rominger; Thomas J. J. Müller
Synthesis and Electronic Properties of Sterically Demanding N-Arylphenothiazines and Unexpected Buchwald-Hartwig Aminations
Journal of Organic Chemistry, 2008, 73, 1795-1802
4020535 CIFC8 H11 B O4P -16.992; 7.916; 7.998
94.751; 94.535; 96.537
436.5Youjun Yang; Jorge O. Escobedo; Alexander Wong; Corin M. Schowalter; Michael C. Touchy; Lijuan Jiao; William E. Crowe; Frank R. Fronczek; Robert M. Strongin
A Convenient Preparation of Xanthene Dyes
Journal of Organic Chemistry, 2005, 70, 6907-6912
4031018 CIFC9 H15 N O2P 1 21 15.5907; 13.518; 5.7882
90; 92.261; 90
437.1Si, Chang-Mei; Mao, Zhuo-Ya; Dong, Han-Qing; Du, Zhen-Ting; Wei, Bang-Guo; Lin, Guo-Qiang
Divergent Method to trans-5-Hydroxy-6-alkynyl/alkenyl-2-piperidinones: Syntheses of (-)-Epiquinamide and (+)-Swainsonine.
The Journal of organic chemistry, 2015, 80, 5824-5833
4020132 CIFC7 H12 I N OP -14.919; 7.728; 12.222
75.244; 83.76; 78.475
439.4Li Liu; Qian Chen; Yun-Dong Wu; Chaozhong Li
Journal of Organic Chemistry, 2005, 70, 1539-1544
4025811 CIFC22 H22 N2 O4P -15.223; 7.84; 11.132
103.716; 94.279; 93.858
439.9Paul M. Alvey; Joseph J. Reczek; Vincent Lynch; Brent L. Iverson
A Systematic Study of Thermochromic Aromatic Donor-Acceptor Materials
Journal of Organic Chemistry, 2010, 75, 7682-7690
4031934 CIFC9 H14 O3P -16.1436; 6.8104; 10.8156
87.661; 78.156; 83.52
439.99Li, Yuanzhen; Yang, Shuang; Wen, Genfa; Lin, Qiqiao; Zhang, Guoxiang; Qiu, Lin; Zhang, Xiaoyan; Du, Guangfen; Fang, Xinqiang
Asymmetric Desymmetrization of 1,3-Diketones via Intramolecular Benzoin Reaction.
The Journal of organic chemistry, 2016, 81, 2763-2769
4039024 CIF
HKL
C6 H10 Cl2 N4P 1 21/n 15.3141; 7.3724; 11.3921
90; 99.436; 90
440.28Johann O. E. Sosoe; Cédric Malveau; Thierry Maris; Radu Iftimie; James D. Wuest
Refreshing the Legacy of Rudolf Nietzki: Benzene-1,2,4,5-tetramine and Related Compounds
Journal of Organic Chemistry, 2023, 88, 16302-16314
4020752 CIFC10 H6 Se2P -15.7985; 7.9434; 9.864
97.41; 101.48; 91.567
440.87Kazuo Takimiya; Yasushi Konda; Hideaki Ebata; Naoto Niihara; Tetsuo Otsubo
Facile Synthesis, Structure, and Properties of Benzo[1,2-b:4,5-b']dichalcogenophenes
Journal of Organic Chemistry, 2005, 70, 10569-10571
4038997 CIF
HKL
C8 H4 N8P 1 21 17.4796; 5.1345; 11.9958
90; 104.155; 90
446.699Numez Avila, Aaron Gabriel; Deschênes-Simard, Benoît; Arnold, Joseph E.; Morency, Mathieu; Chartrand, Daniel; Maris, Thierry; Berger, Gilles; Day, Graham M.; Hanessian, Stephen; Wuest, James D.
Surprising Chemistry of 6.Azidotetrazolo[5,1.a]phthalazine: What a Purported Natural Product Reveals about the Polymorphism of Explosives
Journal of Organic Chemistry, 2022, 87, 6680-6694

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