Information card for entry 2212846

Structure parameters

• Chemical name: rac-Ethyl 7-(4-chlorophenyl)-3a-methyl-3-(4-nitrophenyl)- 4a,5-diphenyl-3a,4a,8,13-tetrahydro-4H- bis[1,2,4-triazolo][4,3-a:3',4'-d][1,5]benzodiazepine-1-carboxylate
• Formula: C39 H32 Cl N7 O4
• Calculated formula: C39 H32 Cl N7 O4
• SMILES: Clc1ccc(C2=NN([C@@]3(N2c2c(N4[C@@](N(N=C4C(=O)OCC)c4ccc(N(=O)=O)cc4)(C3)C)cccc2)c2ccccc2)c2ccccc2)cc1.Clc1ccc(C2=NN([C@]3(N2c2c(N4[C@](N(N=C4C(=O)OCC)c4ccc(N(=O)=O)cc4)(C3)C)cccc2)c2ccccc2)c2ccccc2)cc1
• Title of publication: <i>rac</i>-Éthyle 7-(4-chlorophényl)-3a-méthyl-3-(4-nitrophényl)-4a,5-diphényl-3a,4a,8,13-tétrahydro-4<i>H</i>-bis[1,2,4-triazolo][4,3-<i>a</i>:3',4'-<i>d</i>][1,5]benzodiazépine-1-carboxylate
• Authors of publication: Boudina, Aicha; Baouid, Abdesselam; Hasnaoui, Aissa; Aatif, Abdeljalil; Eddike, Driss; Tillard, Monique
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1544 - o1545
• a: 17.3927 ± 0.0009 Å
• b: 9.2018 ± 0.0005 Å
• c: 22.846 ± 0.001 Å
• α: 90°
• β: 107.102 ± 0.005°
• γ: 90°
• Cell volume: 3494.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes