Crystallography Open Database

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2010996 CIF
HKL
Paper
C8 H21 N3 Ni O10 SP 658.7242; 8.7242; 37.102
90; 90; 120
2445.6Marcus, Sebastian T.; Gahan, Lawrence R.; Bernhardt, Paul V.
The Ni^II^, Hg^II^ and Cu^II^ complexes of 12-membered-ring mixed-donor macrocycles
Acta Crystallographica Section C, 2000, 56, 655-658
2014724 CIF
HKL
Paper
C23 H34 O5P 6522.885; 22.885; 7.9582
90; 90; 120
3609.5Andrade, L.C.R.; Paixão, J.A.; de Almeida, M.J.M.; Fernandes Roleira, F.M.; Tavares da Silva, E.J.
17-Oxo-5α-androstane-3α,4β-diyl diacetate and 17-oxo-5β-androstane-3α,4β-diyl diacetate
Acta Crystallographica Section C, 2005, 61, o131-o133
2017833 CIF
HKL
Paper
C29 H18 F3 N3P 6523.0675; 23.0675; 21.716
90; 90; 120
10007.2Szlachcic, Paweł; Jarosz, Bożena; Stadnicka, Katarzyna
1,3,4-Triphenyl-7-trifluoromethyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline at 293 and 100K
Acta Crystallographica Section C, 2010, 66, o488-o492
2017834 CIF
HKL
Paper
C29 H18 F3 N3P 6523.2368; 23.2368; 22.1155
90; 90; 120
10341.4Szlachcic, Paweł; Jarosz, Bożena; Stadnicka, Katarzyna
1,3,4-Triphenyl-7-trifluoromethyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline at 293 and 100K
Acta Crystallographica Section C, 2010, 66, o488-o492
2021263 CIF
HKL
Paper
C36 H25 Eu N6 O14P 6515.1172; 15.1172; 28.034
90; 90; 120
5548.3Qin, Tao; Feng, Zhe; Yang, Jie; Shen, Xuan; Zhu, Dunru
Unprecedented three-dimensional hydrogen-bonded hex topological chiral lanthanide‒organic frameworks built from an achiral ligand
Acta Crystallographica Section C, 2018, 74
2021265 CIF
HKL
Paper
C36 H25 Gd N6 O14P 6514.9855; 14.9855; 27.949
90; 90; 120
5435.5Qin, Tao; Feng, Zhe; Yang, Jie; Shen, Xuan; Zhu, Dunru
Unprecedented three-dimensional hydrogen-bonded hex topological chiral lanthanide‒organic frameworks built from an achiral ligand
Acta Crystallographica Section C, 2018, 74
2021267 CIF
HKL
Paper
C36 H25 Dy N6 O14P 6514.905; 14.905; 27.912
90; 90; 120
5370Qin, Tao; Feng, Zhe; Yang, Jie; Shen, Xuan; Zhu, Dunru
Unprecedented three-dimensional hydrogen-bonded hex topological chiral lanthanide‒organic frameworks built from an achiral ligand
Acta Crystallographica Section C, 2018, 74
2021269 CIF
HKL
Paper
C36 H25 N6 O14 TbP 6514.9349; 14.9349; 27.969
90; 90; 120
5402.7Qin, Tao; Feng, Zhe; Yang, Jie; Shen, Xuan; Zhu, Dunru
Unprecedented three-dimensional hydrogen-bonded hex topological chiral lanthanide‒organic frameworks built from an achiral ligand
Acta Crystallographica Section C, 2018, 74
2021618 CIF
HKL
Paper
C15 H28 O13P 657.8682; 7.8682; 52.555
90; 90; 120
2817.7Zhang, Wenhui; Wu, Qingquan; Oliver, Allen G.; Serianni, Anthony S.
Conformational analysis of the disaccharide methyl α-D-mannopyranosyl-(1→3)-2-O-acetyl-β-D-mannopyranoside monohydrate
Acta Crystallographica Section C Structural Chemistry, 2019, 75
2101407 CIF
Paper
C60.5 H86 N10 O17 S2P 6522.196; 22.196; 24.64
90; 90; 120
10513Sheldrick, G. M.; Heine, A.; Schmidt-Bäse, K.; Pohl, E.; Jones, P. G.; Paulus, E.; Waring, M. J.
Structures of quinoxaline antibiotics
Acta Crystallographica Section B, 1995, 51, 987-999
2101517 CIF
Paper
Co Na O4 PP 6510.166; 10.166; 23.881
90; 90; 120
2137.4Hammond, R.; Barbier, J.
Structural chemistry of NaCoPO~4~
Acta Crystallographica Section B, 1996, 52, 440-449
2202181 CIF
HKL
Paper
C23 H32 O9P 659.8368; 9.8368; 42.455
90; 90; 120
3557.7Xue-Song Huang; Ren-Wang Jiang; Vincent Eng-Choon Ooi
Trilobolide-6-<i>O</i>-isobutyrate, a eudesmanolide from <i>Wedelia trilobata</i>
Acta Crystallographica Section E, 2003, 59, o771-o772
2202218 CIF
HKL
Paper
C15 H18 O6P 6511.3438; 11.3438; 19.665
90; 90; 120
2191.5Dale, Sophie H.; Elsegood, Mark R. J.
Triethyl benzene-1,3,5-tricarboxylate
Acta Crystallographica Section E, 2003, 59, o836-o837
2207317 CIF
Paper
C16 H27 Cl3 N2 O5P 6512.1055; 12.1055; 26.939
90; 90; 120
3418.8Oku, Hiroyuki; Endo, Teruya; Yamada, Keiichi; Katakai, Ryoichi
<i>tert</i>-Butoxycarbonyl-<small>L</small>-leucyl-<small>L</small>-alanine trichloroethyl ester (Boc-<small>L</small>-Leu-<small>L</small>-Ala-OTce)
Acta Crystallographica Section E, 2005, 61, o3864-o3866
2207709 CIF
HKL
Paper
C24 H27 Cu N3 O8P 6514.408; 14.408; 21.63
90; 90; 120
3888.6Gao, Shan; Ng, Seik Weng
<i>catena</i>-Poly[[[tris(pyridine-κ<i>N</i>)copper(II)]-μ-3-carboxylatophenoxyacetato-κ^2^<i>O</i>^3^:<i>O</i>'] trihydrate]
Acta Crystallographica Section E, 2005, 61, m2696-m2698
2209271 CIF
Paper
C18 H31 Cl3 N2 O5P 6512.245; 12.245; 27.416
90; 90; 120
3560Oku, Hiroyuki; Endo, Teruya; Yamada, Keiichi; Katakai, Ryoichi
<i>tert</i>-Butoxycarbonyl-<small>L</small>-leucyl-<small>L</small>-valine trichloroethyl ester (Boc-<small>L</small>-Leu-<small>L</small>-Val-OTce)
Acta Crystallographica Section E, 2006, 62, o2347-o2349
2213452 CIF
HKL
Paper
C14 H22 O6P 6515.6104; 15.6104; 12.434
90; 90; 120
2624.03Booth, Kathrine V.; Jenkinson, Sarah F.; Fleet, George W. J.; Watkin, David J.
2,3:5,6-Di-<i>O</i>-isopropylidene-3,5-di-<i>C</i>-methyl-<small>L</small>-mannono-1,4-lactone
Acta Crystallographica Section E, 2007, 63, o2204-o2206
2217325 CIF
HKL
Paper
C15 H22 O3P 657.6239; 7.6239; 38.064
90; 90; 120
1916Gallucci, Judith C.; Inomata, Kohei; Dura, Robert D.; Paquette, Leo A.
(+)-(1<i>S</i>,5<i>R</i>,10<i>S</i>)-11,11-Dimethyl-4-oxatricyclo[8.4.0.0^1,5^]tetradecane-3,12-dione
Acta Crystallographica Section E, 2008, 64, o287-o287
2232717 CIF
HKL
Paper
C8 H7 F3 N2 O4 SP 659.4119; 9.4119; 21.96
90; 90; 120
1684.7Liu, Ming-Liang
2-Trifluoromethyl-1<i>H</i>-benzimidazol-3-ium hydrogen sulfate
Acta Crystallographica Section E, 2011, 67, o3473
2311167 CIF
Paper
C24 H24 F N3 O2 SP 6513.2082; 13.2082; 23.584
90; 90; 120
3563.2Celikesir, Sevim Türktekin; Akkurt, Mehmet; Ustündağ, Gökçe Cihan; Büyükgüngör, Orhan
5-Fluoro-N-(2-methyl-3-oxo-1-thia-4-aza-spiro-[4.5]dec-4-yl)-3-phenyl-1H-indole-2-carboxamide.
Acta crystallographica. Section E, Structure reports online, 2013, 69, o1229
4000104 CIFB Fe1.05 H0 N0.41 O10.59 P2P 659.483; 9.483; 15.697
90; 90; 120
1222.5Huang, Ya-Xi; Schäfer, Gerd; Carrillo-Carbrera, Wilder; Cardoso, Raul; Schnelle, Walter; Zhao, Jing-Tai; Kniep, Rüdiger
Open-Framework Borophosphates: (NH4)0.4Fe1.05(H2O)2[BP2O8]*0.6H2O and NH4Fe[BP2O8(OH)]
Chemistry of Materials, 2001
4001602 CIFC42.33 H52.67 Br Cl0.67 N O3P 6516.4176; 16.4176; 77.83
90; 90; 120
18167.6Melville, James L.; Lovelock, Kevin R. J.; Wilson, Claire; Allbutt, Bryan; Burke, Edmund K.; Lygo, Barry; Hirst, Jonathan D.
Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure−Selectivity Relationships
Journal of Chemical Information and Modeling, 2005, 45, 971
4003500 CIFCs K Mo O9 P2P 658.446; 8.446; 21.998
90; 90; 120
1359Baiheti, Tuohetijiang; Han, Shujuan; Tudi, Abudukadi; Yang, Zhihua; Pan, Shilie
Alignment of Polar Moieties Leading to Strong Second Harmonic Response in KCsMoP2O9
Chemistry of Materials, 2020
4003935 CIFC32 H38 N2 O5P 6510.2757; 10.2757; 44.5409
90; 90; 120
4073Su, Yuan; Bhunia, Surojit; Xu, Shuyuan; Chen, An; Reddy, C. Malla; Cai, Ting
Structure‒Thermomechanical Property Correlation in Polymorphic Molecular Crystals Probed by the Nanoindentation Technique
Chemistry of Materials, 2021
4003936 CIFC32 H38 N2 O5P 6510.2919; 10.2919; 44.5234
90; 90; 120
4084.2Su, Yuan; Bhunia, Surojit; Xu, Shuyuan; Chen, An; Reddy, C. Malla; Cai, Ting
Structure‒Thermomechanical Property Correlation in Polymorphic Molecular Crystals Probed by the Nanoindentation Technique
Chemistry of Materials, 2021
4003937 CIFC32 H38 N2 O5P 6510.3118; 10.3118; 44.4991
90; 90; 120
4097.8Su, Yuan; Bhunia, Surojit; Xu, Shuyuan; Chen, An; Reddy, C. Malla; Cai, Ting
Structure‒Thermomechanical Property Correlation in Polymorphic Molecular Crystals Probed by the Nanoindentation Technique
Chemistry of Materials, 2021
4003938 CIFC32 H38 N2 O5P 6510.3327; 10.3327; 44.479
90; 90; 120
4112.6Su, Yuan; Bhunia, Surojit; Xu, Shuyuan; Chen, An; Reddy, C. Malla; Cai, Ting
Structure‒Thermomechanical Property Correlation in Polymorphic Molecular Crystals Probed by the Nanoindentation Technique
Chemistry of Materials, 2021
4003939 CIFC32 H38 N2 O5P 6510.3565; 10.3565; 44.4604
90; 90; 120
4129.8Su, Yuan; Bhunia, Surojit; Xu, Shuyuan; Chen, An; Reddy, C. Malla; Cai, Ting
Structure‒Thermomechanical Property Correlation in Polymorphic Molecular Crystals Probed by the Nanoindentation Technique
Chemistry of Materials, 2021
4003940 CIFC32 H38 N2 O5P 6510.3834; 10.3834; 44.399
90; 90; 120
4145.6Su, Yuan; Bhunia, Surojit; Xu, Shuyuan; Chen, An; Reddy, C. Malla; Cai, Ting
Structure‒Thermomechanical Property Correlation in Polymorphic Molecular Crystals Probed by the Nanoindentation Technique
Chemistry of Materials, 2021
4020326 CIFC15 H23 N O4P 659.1922; 9.1922; 29.597
90; 90; 120
2165.8Albert Padwa; John D. Ginn
Journal of Organic Chemistry, 2005, 70, 5197-5206
4020550 CIFC19 H32 N2 O5P 6511.8865; 11.8865; 26.52
90; 90; 120
3245Sandra Izquierdo; Federico Rúa; Abdelouahid Sbai; Teodor Parella; Ángel Álvarez-Larena; Vicenç Branchadell; Rosa M. Ortuño
(+)- and (-)-2-Aminocyclobutane-1-carboxylic Acids and Their Incorporation into Highly Rigid β-Peptides: Stereoselective Synthesis and a Structural Study
Journal of Organic Chemistry, 2005, 70, 7963-7971
4021662 CIFC14 H11 N O2 SP 659.841; 9.841; 22.1322
90; 90; 120
1856.24Michael Harmata; Nathan L. Calkins; Russell G. Baughman; Charles L. Barnes
New Chiral Benzothiazine Ligand and Its Use in the Synthesis of a Chiral Receptor
Journal of Organic Chemistry, 2006, 71, 3650-3652
4022899 CIFC9 H9 N2 O4 PP 659.085; 9.085; 20.973
90; 90; 120
1499.2Tiago A. S. Brandão; Elisa S. Orth; Willian R. Rocha; Adailton J. Bortoluzzi; Clifford A. Bunton; Faruk Nome
Intramolecular General Acid Catalysis of the Hydrolysis of 2-(2'-Imidazolium)phenyl Phosphate, and Bond Length-Reactivity Correlations for Reactions of Phosphate Monoester Monoanions
Journal of Organic Chemistry, 2007, 72, 3800-3807
4023148 CIFC15 H18 Cl N O4P 6517.25; 17.25; 9.5313
90; 90; 120
2456.3Sanzhong Luo; Long Zhang; Xueling Mi; Yupu Qiao; Jin-Pei Cheng
Functionalized Chiral Ionic Liquid Catalyzed Enantioselective Desymmetrizations of Prochiral Ketones via Asymmetric Michael Addition Reaction
Journal of Organic Chemistry, 2007, 72, 9350-9352
4024604 CIFC20 H30 N2 O4P 6511.728; 11.728; 26.998
90; 90; 120
3216Carlos Saavedra; Rosendo Hernández; Alicia Boto; Eleuterio Álvarez
Catalytic, One-Pot Synthesis of β-Amino Acids from α-Amino Acids. Preparation of α,β-Peptide Derivatives
Journal of Organic Chemistry, 2009, 74, 4655-4665
4024606 CIFC20 H29 I N2 O4P 6512.1051; 12.1051; 27.288
90; 90; 120
3462.8Carlos Saavedra; Rosendo Hernández; Alicia Boto; Eleuterio Álvarez
Catalytic, One-Pot Synthesis of β-Amino Acids from α-Amino Acids. Preparation of α,β-Peptide Derivatives
Journal of Organic Chemistry, 2009, 74, 4655-4665
4025255 CIFC29 H37 N3 O11 SP 6522.7516; 22.7516; 10.9962
90; 90; 120
4929.4Hai Ma; Kun Liu; Fa-Guang Zhang; Chuan-Le Zhu; Jing Nie; Jun-An Ma
Chiral Bifunctional Thiourea-Catalyzed Enantioselective Michael Addition of Ketones to Nitrodienes
Journal of Organic Chemistry, 2010, 75, 1402-1409
4026209 CIF
HKL
C36 H66 Cl2 N4 O3 S2P 6517.6766; 17.6766; 12.3407
90; 90; 120
3339.4Marina Martjuga; Sergey Belyakov; Edvards Liepinsh; Edgars Suna
Asymmetric Synthesis of 1,3-Diamines. II: Diastereoselective Reduction of Atropisomeric N-tert-Butanesulfinylketimines
Journal of Organic Chemistry, 2011, 76, 2635-2647
4028628 CIFC19 H16 Br N3 OP 6519.3207; 19.3207; 8.1719
90; 90; 120
2641.8Sandra Milosevic; Antonio Togni
Enantioselective 1,3-Dipolar Cycloaddition of C,N-Cyclic Azomethine Imines to Unsaturated Nitriles Catalyzed by NiII-Pigiphos
Journal of Organic Chemistry, 2013, 78, 9638-9646
4030600 CIFC24 H35 N3 O2P 6517.4169; 17.4169; 13.7581
90; 90; 120
3614.4Azuaje, Jhonny; Pérez-Rubio, José M; Yaziji, Vicente; El Maatougui, Abdelaziz; González-Gomez, José Carlos; Sánchez-Pedregal, V\?íctor M; Navarro-Vázquez, Armando; Masaguer, Christian F.; Teijeira, Marta; Sotelo, Eddy
Integrated Ugi-Based Assembly of Functionally, Skeletally, and Stereochemically Diverse 1,4-Benzodiazepin-2-ones.
The Journal of organic chemistry, 2015, 80, 1533-1549
4032168 CIFC27 H31 F6 N2 PP 6510.0763; 10.0763; 46.527
90; 90; 120
4091.1Tarrieu, Robert; Dumas, Adrien; Thongpaen, Jompol; Vives, Thomas; Roisnel, Thierry; Dorcet, Vincent; Crévisy, Christophe; Baslé, Olivier; Mauduit, Marc
Readily Accessible Unsymmetrical Unsaturated 2,6-Diisopropylphenyl N-Heterocyclic Carbene Ligands. Applications in Enantioselective Catalysis.
The Journal of organic chemistry, 2017, 82, 1880-1887
4032650 CIFC10 H12 O2P 6514.7787; 14.7787; 7.6213
90; 90; 120
1441.56Yan, Qiao; Bolte, Benoit; Bai, Yuhua; Banwell, Martin G.; Willis, Anthony C.; Carr, Paul D.
Studies on the Photochemical Rearrangements of Enantiomerically Pure, Polysubstituted, and Variously Annulated Bicyclo[2.2.2]octenones.
The Journal of organic chemistry, 2017, 82, 8008-8022
4032677 CIFC22 H20 Br N O6 SP 6511.4848; 11.4848; 28.4095
90; 90; 120
3245.2Kim, Hanna; Kim, Yerin; Kim, Sung-Gon
Organocatalytic Asymmetric Mannich/Aza-Michael Cascade Reaction of δ-Formyl-α,β-unsaturated Ketones with Cyclic N-Sulfimines: Enantioselective Synthesis of Benzosulfamidate-Fused Pyrrolidines.
The Journal of organic chemistry, 2017
4033282 CIFC39 H43 N O4P 6515.6496; 15.6496; 28.7595
90; 90; 120
6099.84Zhang, Zhi-Pei; Xie, Kai-Xue; Yang, Chen; Li, Man; Li, Xin
Asymmetric Synthesis of Dihydrocoumarins through Chiral Phosphoric Acid Catalyzed Cycloannulation of para-Quinone Methides and Azlactones.
The Journal of organic chemistry, 2017
4033856 CIFC21 H27 O2.5P 6515.6307; 15.6307; 12.5351
90; 90; 120
2652.26Pflug, Nicholas C.; Patterson, Eric V.; Martinović-Weigelt, Dalma; Kolodziej, Edward P.; Gloer, James B.; McNeill, Kristopher; Cwiertny, David M.; Wammer, Kristine H.
Intramolecular [2 + 2] Photocycloaddition of Altrenogest: Confirmation of Product Structure, Theoretical Mechanistic Insight, and Bioactivity Assessment.
The Journal of organic chemistry, 2019, 84, 11366-11371
4035636 CIFC19 H30 O5P 6510.6537; 10.6537; 29.4663
90; 90; 120
2896.39Takagi, Ryukichi; Fujii, Emi; Kondo, Hirotoshi
Enantioselective Michael Reaction of Cyclic β-Ketoesters with Morita-Baylis-Hillman Derivatives Using a Phase-Transfer Catalyst.
The Journal of organic chemistry, 2018, 83, 11191-11203
4036618 CIFC15 H26 O2P 6521.353; 21.353; 5.8048
90; 90; 120
2292.1Chang, Ee Ling; Bolte, Benoit; Lan, Ping; Willis, Anthony C.; Banwell, Martin G.
Chemoenzymatic Total Syntheses of the Enantiomers of the Protoilludanes 8-Deoxydihydrotsugicoline and Radudiol.
The Journal of organic chemistry, 2016, 81, 2078-2086
4037193 CIFC60 H75 N2 O6P 6520.0572; 20.0572; 26.9244
90; 90; 120
9380.31Xu, Wen-Qiang; Liu, Wen-Shan; Yan, Jiu-Xing; Ma, Shi-Kun; Guo, Jing; Liu, Jun-Min; Wang, Run-Ling; Li, Shao-Yong
An Approach to Optically Pure Bridging Chiral p-tert-Butylcalix[4]arenes through a Homologous Anionic Ortho-Fries Rearrangement.
The Journal of organic chemistry, 2016, 81, 10683-10687
4037415 CIFC26 H28 N4 O6P 6527.8709; 27.8709; 5.9519
90; 90; 120
4003.95Pušavec Kirar, Eva; Grošelj, Uroš; Golobič, Amalija; Požgan, Franc; Pusch, Stefan; Weber, Carina; Andernach, Lars; Štefane, Bogdan; Opatz, Till; Svete, Jurij
Absolute Configuration Determination of 2,3-Dihydro-1H,5H-pyrazolo[1,2-a]pyrazoles Using Chiroptical Methods at Different Wavelengths.
The Journal of organic chemistry, 2016, 81, 11802-11812
4037578 CIFC25 H21 F3 N2 OP 659.9188; 9.9188; 74.552
90; 90; 120
6352Wang, Xin-Wei; Chen, Mu-Wang; Wu, Bo; Wang, Baomin; Zhou, Yong-Gui
Chiral Phosphoric Acid-Catalyzed Synthesis of Fluorinated 5,6-Dihydroindolo[1,2- c]quinazolines with Quaternary Stereocenters.
The Journal of organic chemistry, 2019, 84, 8300-8308

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