Crystallography Open Database

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1506944 CIFC19 H24 N O6 VP 2 21 216.661; 9.106; 32.605
90; 90; 90		1977.66Chen, Chien-Tien; Lin, Jin-Sheng; Kuo, Jen-Huang; Weng, Shiue-Shien; Cuo, Ting-Shen; Lin, Yi-Wen; Cheng, Chien-Chung; Huang, Yan-Chen; Yu, Jen-Kan; Chou, Pi-Tai
Site-selective DNA photocleavage involving unusual photoinitiated tautomerization of chiral tridentate vanadyl(V) complexes derived from N-salicylidene alpha-amino acids.
Organic letters, 2004, 6, 4471-4474
1513226 CIFC20 H28 O5P 2 21 216.506; 13.7; 20.624
90; 90; 90		1838.26Zheng, Heng; Chen, Qiong; Zhang, Mengke; Lai, Yongji; Lei, Liang; Shu, Penghua; Zhang, Jinwen; Xue, Yongbo; Luo, Zengwei; Li, Yan; Yao, Guangmin; Zhang, Yonghui
Cytotoxic ent-Kaurane Diterpenoids from Salvia cavaleriei.
Journal of natural products, 2013, 76, 2253-2262
1513816 CIFC20 H20 Cl F3 N2 O5P 2 21 217.6488; 16.8386; 17.921
90; 90; 90		2308.1Chen, Qiao; Wang, Guoqiang; Jiang, Xianxing; Xu, Zhaoqing; Lin, Li; Wang, Rui
Highly enantioselective organocatalyzed vinylogous Michael-type reaction for the construction of trifluoromethylated all-carbon quaternary stereocenters.
Organic letters, 2014, 16, 1394-1397
1546006 CIFC15 H27 N O4P 2 21 216.02696; 8.5237; 15.8573
90; 90; 90		814.62Pilsl, Ludwig K. A.; Ertl, Thomas; Reiser, Oliver
Enantioselective Three-Step Synthesis of Homo-β-proline: A Donor-Acceptor Cyclopropane as Key Intermediate.
Organic letters, 2017, 19, 2754-2757
1555818 CIFC29 H23 O2 P SeP 2 21 217.4297; 13.2923; 23.557
90; 90; 90		2326.4Maekawa, Yuuki; Maruyama, Toshifumi; Murai, Toshiaki
Sequential Deprotonation-Alkylation of Binaphthyloxy-Substituted Phosphonochalcogenoates: Chiral Tri- and Tetrasubstituted Carbon Centers Adjacent to a Phosphorus Atom.
Organic letters, 2016, 18, 5264-5267
1556096 CIFC17 H32 N2 O5P 2 21 2110.1695; 17.5711; 12.1157
90; 90; 90		2164.95Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, Bhimareddy; Balaram, Padmanabhan; Guru Row, Tayur N.
Temperature-induced reversible first-order single crystal to single crystal phase transition in Boc-γ(4)(R)Val-Val-OH: interplay of enthalpy and entropy.
The journal of physical chemistry. A, 2014, 118, 9568-9574
2007216 CIF
Paper		C20 H34.5 O8.25P 2 21 219.0121; 18.08; 25.476
90; 90; 90		4151Drouin, Marc; Dodier, Marco; Ruest, Luc
3D/2D Hydrogen-Bond Network Preferences for Five New Ryanoid Derivatives
Acta Crystallographica Section C, 1998, 54, 687-693
2007550 CIF
HKL
Paper		C16 H28 Cl3 Co N6 O16P 2 21 2111.28; 13.417; 8.986
90; 90; 90		1360Hideaki Kanno; Shunji Utsuno; Junnosuke Fujita; Kinya Iijima
Absolute Configuration of (+)~589~-(4,4'-Dimethoxy-2,2'-bipyridine 1,1'-dioxide-<i>O</i>,<i>O</i>')bis(ethylene-diamine-<i>N</i>,<i>N</i>')cobalt(III) Triperchlorate
Acta Crystallographica Section C, 1998, 54, 1083-1085
2012566 CIF
HKL
Paper		C27 H29 N O2P 2 21 217.7638; 8.4584; 33.22
90; 90; 90		2181.5Vasuki, G; Parthasarathi, V; Ramamurthi, K; Jindal, D. P; Dubey, S
4-(3,17-Dioxoandrost-4-en-16-ylidenemethyl)benzonitrile
Acta Crystallographica Section C, 2002, 58, o162-o163
2017622 CIF
HKL
Paper		C32 H52 N2P 2 21 219.8895; 16.1689; 18.4642
90; 90; 90		2952.47Mudianta, I. Wayan; Garson, Mary J.; Bernhardt, Paul V.
The 293K structure of tetradehydrohaliclonacyclamine A
Acta Crystallographica Section C, 2010, 66, o176-o178
2021315 CIF
HKL
Paper		C11 H12 N2 OP 2 21 217.153; 7.4824; 21.437
90; 90; 90		1147.3Macías, Mario A.; Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Portilla, Jaime
Studies <i>via</i> X-ray analysis on intermolecular interactions and energy frameworks based on the effects of substituents of three 4-aryl-2-methyl-1<i>H</i>-imidazoles of different electronic nature and their <i>in vitro</i> antifungal evaluation
Acta Crystallographica Section C, 2018, 74
2101300 CIF
Paper		C13 H12 OP 2 21 215.13; 18.65; 21.168
90; 90; 90		2025.2Ferguson, George; Carrol, Christopher D.; Glidewell, Christopher; Zakaria, Choudhury, M.; Lough, Alan, J.
Hydrogen bonding in diphenylmethanols, <i>R</i>CPh~2~OH: structures of monomeric (4-biphenyl)diphenylmethanol and diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol, trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol (at 293 and 173 K) and polymeric diphenylmethanol
Acta Crystallographica Section B, 1995, 51, 367-377
2106305 CIFH6 N4 O9P 2 21 216.57; 12.64; 4.56
90; 90; 90		378.684Einstein, F.W.B.; Tuck, D.G.
A refinement of the crystal structure of N H4 N O3 (H N O3)2
Acta Crystallographica B (24,1968-38,1982), 1970, 26, 1117-1120
2202924 CIF
HKL
Paper		C18 H28 N2P 2 21 218.5423; 8.8892; 10.6486
90; 90; 90		808.59Fallon, Gary D.; Illesinghe, Jayamini; Campi, Eva M.; Jackson, W. Roy; Robinson, Andrea J.
1,2-Bis[(2<i>R</i>,5<i>R</i>)-2,5-dimethylpyrrolidin-1-yl]benzene
Acta Crystallographica Section E, 2003, 59, o1163-o1164
2212443 CIF
HKL
Paper		C9 H15 N O5P 2 21 216.2423; 12.0919; 14.1651
90; 90; 90		1069.2Simone, Michela; Fleet, George W. J.; Bream, Richard; Watkin, David J.
5-Amino-5-deoxy-2-<i>C</i>-hydroxymethyl-2,3-<i>O</i>-isopropylidene-<small>L</small>-lyxono-1,5-lactam
Acta Crystallographica Section E, 2007, 63, o1409-o1411
2223470 CIF
HKL
Paper		C4 H2 Br N O3P 2 21 217.8913; 11.8481; 12.264
90; 90; 90		1146.6Parrish, Damon; Tivitmahaisoon, Parcharee; Rehberg, Gretchen M.; Kastner, Margaret E.
4-Bromo-2<i>H</i>-1,3-oxazine-2,6(3<i>H</i>)-dione
Acta Crystallographica Section E, 2009, 65, o2355
2238039 CIF
HKL
Paper		C26 H16 N2 S4P 2 21 213.9207; 14.9355; 18.1494
90; 90; 90		1062.79Uludağ, Nesimi; Ateş, Murat; Çaylak Delibaş, Nagihan; Çelik, Ömer; Hökelek, Tuncer
9<i>H</i>-Carbazole-9-carbothioic dithioperoxyanhydride
Acta Crystallographica Section E, 2013, 69, o771
2238535 CIF
HKL
Paper		C24 H26 N2 SP 2 21 216.278; 7.9; 21.5
90; 90; 90		1066.3Bernès, Sylvain; Hernández-Téllez, Guadalupe; Sharma, Manju; Portillo-Moreno, Oscar; Gutiérrez, René
2,5-Bis{[(‒)-(<i>S</i>)-1-(4-methylphenyl)ethyl]iminomethyl}thiophene
Acta Crystallographica Section E, 2013, 69, o1428
4020969 CIFC25 H24 N2 O4 S SeP 2 21 217.2339; 9.2254; 35.142
90; 90; 90		2345.2Rosa L. Meza-León; David Crich; Sylvain Bernès; Leticia Quintero
Endo-Selective Quenching of Hexahydropyrrolo[2,3-b]indole-Based N-Acyliminium Ions
Journal of Organic Chemistry, 2004, 69, 3976-3978
4021781 CIFC21 H25 N O4 SP 2 21 215.7186; 11.3015; 32.3981
90; 90; 90		2093.85Lucile A. Gandon; Alexander G. Russell; Tatyana Güveli; Angela E. Brodwolf; Benson M. Kariuki; Neil Spencer; John S. Snaith
Synthesis of 2,4-Disubstituted Piperidines via Radical Cyclization: Unexpected Enhancement in Diastereoselectivity with Tris(trimethylsilyl)silane
Journal of Organic Chemistry, 2006, 71, 5198-5207
4026466 CIFC16 H26 N2 O12P 2 21 214.558; 6.828; 29.676
90; 90; 90		923.577Y. Suman Reddy; A. P. John Pal; Preeti Gupta; Alafia A. Ansari; Yashwant D. Vankar
Ceric Ammonium Nitrate-Catalyzed Azidation of 1,2-Anhydro Sugars: Application in the Synthesis of Structurally Diverse Sugar-Derived Morpholine 1,2,3-Triazoles and 1,4-Oxazin-2-ones
Journal of Organic Chemistry, 2011, 76, 5972-5984
4027700 CIFC31 H10 F20 O4P 2 21 217.5263; 11.7755; 35.09
90; 90; 90		3109.9Albrecht Berkessel; Sonja S. Vormittag; Nils E. Schlörer; Jörg-M. Neudörfl
TEFDDOLs (α,α,α',α'-Tetrakis(perfluoroaryl/alkyl)-2,2'-dimethyl -1,3-dioxolane-4,5-dimethanols): Highly Fluorinated Chiral H-Bond Donors and Brønsted Acids with Distinct H-Bonding Patterns and Supramolecular Architectures
Journal of Organic Chemistry, 2012, 77, 10145-10157
4027881 CIFC23 H23 N3 O6 SP 2 21 216.604; 15.955; 22.405
90; 90; 90		2361Dhananjay Kumar; Amrita Mishra; Bhuwan B. Mishra; Subrato Bhattacharya; Vinod K. Tiwari
Synthesis of Glycoconjugate Benzothiazoles via Cleavage of Benzotriazole Ring
Journal of Organic Chemistry, 2013, 78, 899-909
4029670 CIFC30 H22 Br2 O4P 2 21 216.801; 16.1651; 22.3501
90; 90; 90		2457.14Meyer-Eppler, Georg; Sure, Rebecca; Schneider, Andreas; Schnakenburg, Gregor; Grimme, Stefan; Lützen, Arne
Synthesis, chiral resolution, and absolute configuration of dissymmetric 4,15-difunctionalized [2.2]paracyclophanes.
The Journal of organic chemistry, 2014, 79, 6679-6687
4035490 CIFC21 H32 O4P 2 21 215.97161; 24.9992; 25.2644
90; 90; 90		3771.61Masnyk, Marek; Butkiewicz, Aleksandra; Górecki, Marcin; Luboradzki, Roman; Paluch, Piotr; Potrzebowski, Marek J.; Frelek, Jadwiga
In Depth Analysis of Chiroptical Properties of Enones Derived from Abietic Acid.
The Journal of organic chemistry, 2018, 83, 3547-3561
4036036 CIFC22 H15 N3P 2 21 214.641; 13.2241; 27.002
90; 90; 90		1657.2Yokoyama, Soichi; Nishiwaki, Nagatoshi
Fluorescence Behavior of Bis(cyanostyryl)pyrrole Derivatives Depending on the Substituent Position of Cyano Groups in Solution and in Solid State.
The Journal of organic chemistry, 2019, 84, 1192-1200
4037094 CIFC20 H15 Br N2 O4P 2 21 217.8629; 17.9726; 27.3125
90; 90; 90		3859.7Qiu, Shuai; Lee, Richmond; Zhu, Bo; Coote, Michelle L.; Zhao, Xiaowei; Jiang, Zhiyong
Highly Enantio- and Diastereoselective [4 + 2] Cycloaddition of 5H-oxazol-4-ones with N-Maleimides.
The Journal of organic chemistry, 2016, 81, 8061-8069
4085356 CIFC15 H14 F2 N2 OP 2 21 214.6293; 6.1725; 23.957
90; 90; 90		684.6González-Sebastián, Lucero; Flores-Alamo, Marcos; García, Juventino J.
SelectiveN-Methylation of Aliphatic Amines with CO2and Hydrosilanes Using Nickel-Phosphine Catalysts
Organometallics, 2015, 34, 763
4101603 CIFC13 H8 I N O2P 2 21 215.8887; 14.6161; 27.273
90; 90; 90		2347.4Rodriguez-Rodriguez, Cristina; Sanchez de Groot, Natalia; Rimola, Albert; Alvarez-Larena, Angel; Lloveras, Vega; Vidal-Gancedo, Jose; Ventura, Salvador; Vendrell, Josep; Sodupe, Mariona; Gonzalez-Duarte, Pilar
Design, Selection, and Characterization of Thioflavin-Based Intercalation Compounds with Metal Chelating Properties for Application in Alzheimer's Disease
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131, 1436-1451
4112400 CIFC13 H17 N O3P 2 21 217.7451; 10.4763; 15.3434
90; 90; 90		1244.96Sape S. Kinderman; René de Gelder; Jan H. van Maarseveen; Hans E. Schoemaker; Henk Hiemstra; Floris P. J. T. Rutjes
Amidopalladation of Alkoxyallenes Applied in the Synthesis of an Enantiopure 1-Ethylquinolizidine Frog Alkaloid
Journal of the American Chemical Society, 2004, 126, 4100-4101
4129977 CIFC54.25 H34 Cd2 N13 O15P 2 21 218.6935; 25.5171; 32.5555
90; 90; 90		7221.9Koo, Jin Young; Yakiyama, Yumi; Lee, Gil Ryeong; Lee, Jinho; Choi, Hee Cheul; Morita, Yasushi; Kawano, Masaki
Selective Formation of Conductive Network by Radical-Induced Oxidation.
Journal of the American Chemical Society, 2016, 138, 1776-1779
4312414 CIFC10 H32 N4 O22 S4 U2P 2 21 217.6955; 11.7717; 14.7038
90; 90; 90		1332Michael B. Doran; Alexander J. Norquist; Dermot O'Hare
Exploration of Composition Space in Templated Uranium Sulfates
Inorganic Chemistry, 2003, 42, 6989-6995
4329651 CIFC7 H10 In3 N Se5P 2 21 214.0034; 16.9343; 23.2483
90; 90; 90		1576.1Sarah J. Ewing; Anthony V. Powell; Paz Vaqueiro
[C7H10N][In3Se5]: A Layered Selenide with Two Indium Coordination Environments
Inorganic Chemistry, 2012, 51, 7404-7409
4331248 CIFC18 H10 F4 I2 N2P 2 21 215.84; 8.328; 36.821
90; 90; 90		1791Tommy Kenny; Simon Lamare; Shawkat M. Aly; Daniel Fortin; Gessie Brisard; Pierre D. Harvey
Reduced and Oxidized Forms of the Pt-Organometallic Version of Polyaniline
Inorganic Chemistry, 2012, 51, 13081-13095
4332274 CIFC128 H288 N8 Nb20 O54P 2 21 2117.7284; 33.542; 34.316
90; 90; 90		20406Maekawa, Masaki; Ozawa, Yoshiki; Yagasaki, Atsushi
Icosaniobate: A New Member of the Isoniobate Family
Inorganic Chemistry, 2006, 45, 9608-9609
4334764 CIFC40 H40 F42 O17 Zn8P 2 21 2113.26; 13.903; 18.434
90; 90; 90		3398.4A. L. Johnson; A. J. Kingsley; G. Kociok-Köhn; K. C. Molloy; A. L. Sudlow
Inorganic and Organozinc Fluorocarboxylates: Synthesis, Structure and Materials Chemistry
Inorganic Chemistry, 2013, 52, 5515-5526
4349907 CIFC31 H30 N4 O13 Zn2P 2 21 2113.495; 13.7761; 26.8721
90; 90; 90		4995.8Liu, Xiuping; Hao, Chunlian; Li, Jing; Wang, Yutong; Hou, Yongchun; Li, Xue; Zhao, Lianming; Zhu, Houyu; Guo, Wenyue
An anionic metal‒organic framework: metathesis of zinc(ii) with copper(ii) for efficient C3/C2 hydrocarbon and organic dye separation
Inorganic Chemistry Frontiers, 2018, 5, 2898
4510469 CIFC12 H13 N O5P 2 21 216.019; 7.217; 26.878
90; 90; 90		1167.6Prohens, Rafel; Portell, Anna; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio
Experimental and Theoretical Study of Aromaticity Effects in the Solid State Architecture on Squaric Acid Derivatives
Crystal Growth & Design, 2014, 14, 2578
4514457 CIFC107 H111 Cd4 N17 O41P 2 21 2114.1619; 16.7951; 23.6544
90; 90; 90		5626.2Shang, Xiaobo; Song, Inho; Lee, Jeong Hyeon; Choi, Wanuk; Ohtsu, Hiroyoshi; Jung, Gwan Yeong; Ahn, Jaeyong; Han, Myeonggeun; Koo, Jin Young; Kawano, Masaki; Kwak, Sang Kyu; Oh, Joon Hak
Heterochiral Doped Supramolecular Coordination Networks for High-Performance Optoelectronics.
ACS applied materials & interfaces, 2019, 11, 20174-20182
7003758 CIFC62 H93 Cl N4 O RuP 2 21 2110.617; 13.005; 20.675
90; 90; 90		2854.68Chantler, Victoria L.; Chatwin, Sarah L.; Jazzar, Rodolphe F. R.; Mahon, Mary F.; Saker, Olly; Whittlesey, Michael K.
Stoichiometric and catalytic reactivity of the N-heterocyclic carbene ruthenium hydride complexes [Ru(NHC)(L)(CO)HCl] and [Ru(NHC)(L)(CO)H(η2-BH4)] (L = NHC, PPh3)
Dalton Transactions, 2008, 2603-2614
7003763 CIFC62 H92 B N4 O RuP 2 21 2110.663; 13.047; 20.84
90; 90; 90		2899.26Chantler, Victoria L.; Chatwin, Sarah L.; Jazzar, Rodolphe F. R.; Mahon, Mary F.; Saker, Olly; Whittlesey, Michael K.
Stoichiometric and catalytic reactivity of the N-heterocyclic carbene ruthenium hydride complexes [Ru(NHC)(L)(CO)HCl] and [Ru(NHC)(L)(CO)H(η2-BH4)] (L = NHC, PPh3)
Dalton Transactions, 2008, 2603-2614
7003765 CIFC61 H87 Cl N4 O RuP 2 21 2110.627; 13.02; 20.753
90; 90; 90		2871.46Chantler, Victoria L.; Chatwin, Sarah L.; Jazzar, Rodolphe F. R.; Mahon, Mary F.; Saker, Olly; Whittlesey, Michael K.
Stoichiometric and catalytic reactivity of the N-heterocyclic carbene ruthenium hydride complexes [Ru(NHC)(L)(CO)HCl] and [Ru(NHC)(L)(CO)H(η2-BH4)] (L = NHC, PPh3)
Dalton Transactions, 2008, 2603-2614
7010558 CIFC18 H26 Cl2 MoP 2 21 216.751; 10.571; 12.66
90; 90; 90		903.5Shin, Jun Ho; Savage, William; Murphy, Vincent J.; Bonanno, Jeffrey B.; Churchill, David G.; Parkin, Gerard
The syntheses, structures and reactivity of bis(tert-butylcyclopentadienyl)molybdenum derivatives: nitrogen alkylation of an η2-acetonitrile ligand and influence of the chalcogen on the barrier to inversion of chalcogenoether adducts
Journal of the Chemical Society, Dalton Transactions, 2001, 1732
7010559 CIFC18 H26 Br2 MoP 2 21 217.012; 10.538; 12.562
90; 90; 90		928.2Shin, Jun Ho; Savage, William; Murphy, Vincent J.; Bonanno, Jeffrey B.; Churchill, David G.; Parkin, Gerard
The syntheses, structures and reactivity of bis(tert-butylcyclopentadienyl)molybdenum derivatives: nitrogen alkylation of an η2-acetonitrile ligand and influence of the chalcogen on the barrier to inversion of chalcogenoether adducts
Journal of the Chemical Society, Dalton Transactions, 2001, 1732
7010763 CIFC44 H80 Mo4 N4 O18P 2 21 218.758; 17.54; 18.56
90; 90; 90		2851Susana M. O. Quintal; Helena I. S. Nogueira; Helena M. Carapuça; Vitor Félix; Michael G. B. Drew
Polynuclear molybdenum and tungsten complexes of 3-hydroxypicolinic acid and the crystal structures of (nBu4N)2[Mo4O12(picOH)2] and (nHex4N)2[Mo2O6(picOH)2]
J. Chem. Soc., Dalton Trans., 2001, 3196-3201
7026142 CIFC9 N3 O11 P3 YP 2 21 218.67363; 9.78127; 22.7964
90; 90; 90		1934.03Wharmby, Michael T.; Miller, Stuart R.; Groves, John A.; Margiolaki, Irene; Ashbrook, Sharon E.; Wright, Paul A.
Yttrium bisphosphonate STA-13: a racemic phosphonate metal organic framework with permanent microporosity.
Dalton transactions (Cambridge, England : 2003), 2010, 39, 6389-6391
7043028 CIFC250 H325 Cu8 I8 N39 Ni4 O28P 2 21 2118.42479; 35.8993; 36.7318
90; 90; 90		24295.8Jiang, Huanfeng; jiawei, Li; Ren, Yanwei; Qi, Chaorong
A Chiral Salen-based MOF Catalytic Material with highly thermal, aqueous and chemical stabilities
Dalton Trans., 2017
7050682 CIFC20 H18 B Cu F4 N2 O2P 2 21 219.166; 13.014; 17.57
90; 90; 90		2096Naskar, Jnan P.; Chowdhury, Shubhamoy; Drew, Michael G. B.; Datta, Dipankar
Chemistry of the copper(I)‒water bond. Some new observations
New Journal of Chemistry, 2002, 26, 170
7050767 CIFC20 H32 Cl2 F6 N4 O4 P RuP 2 21 218.545; 12.001; 14.002
90; 90; 90		1436Pal, Pankaj K.; Drew, Michael G. B.; Datta, Dipankar
Two simple precursor 2,2'-bisoxazoline complexes of ruthenium
New Journal of Chemistry, 2002, 26, 24
7054097 CIFC39 H42 N2 O12P 2 21 215.2025; 17.5718; 20.0241
90; 90; 90		1830.5Baghel, Garima Singh; Chinta, Jugun Prakash; Rao, Chebrolu P.
Synthesis, characterization of the amido-conjugates of 1,1′-methylene-bis(2-naphthol) and recognition of Cu2+ in aqueous acetonitrile
New Journal of Chemistry, 2012, 36, 2397

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