Information card for entry 2214183

Structure parameters

• Chemical name: rac-Ethyl (8a<i>R</i>,9a<i>S</i>)-8a-methyl-8-(4-nitrophenyl)-9a,10- diphenyl-12-(p-tolyl)-9,9a-dihydro-8a<i>H</i>-di-1,2,4- triazolo[4,3-a:3',4'-d][1,5]benzodiazepine-6-carboxylate
• Formula: C40 H35 N7 O4
• Calculated formula: C40 H35 N7 O4
• SMILES: N12[C@](N(N=C1c1ccc(cc1)C)c1ccccc1)(C[C@]1(N(c3ccc(N(=O)=O)cc3)N=C(N1c1c2cccc1)C(=O)OCC)C)c1ccccc1.N12[C@@](N(N=C1c1ccc(cc1)C)c1ccccc1)(C[C@@]1(N(c3ccc(N(=O)=O)cc3)N=C(N1c1c2cccc1)C(=O)OCC)C)c1ccccc1
• Title of publication: <i>rac</i>-Ethyl (8a<i>R</i>,9a<i>S</i>)-8a-methyl-8-(4-nitrophenyl)-9a,10-diphenyl-12-(<i>p</i>-tolyl)-9,9a-dihydro-8a<i>H</i>-di-1,2,4-triazolo[4,3-<i>a</i>:3',4'-<i>d</i>][1,5]benzodiazepine-6-carboxylate
• Authors of publication: Boudina, Aicha; Baouid, Abdesselam; Hasnaoui, Aissa; Eddike, Driss; Tillard, Monique
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3301 - o3302
• a: 9.4951 ± 0.0006 Å
• b: 21.436 ± 0.001 Å
• c: 18.885 ± 0.001 Å
• α: 90°
• β: 114.011 ± 0.005°
• γ: 90°
• Cell volume: 3511.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0982
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes