Information card for entry 2008180

Structure parameters

• Formula: C23 H26 Cl N4 O3
• Calculated formula: C23 H23 Cl N4 O3
• SMILES: Clc1ccc(N2N=C(N3[C@@]42[C@H](CCC4)C(=O)N(c2c3cccc2)C)C(=O)OCC)cc1.Clc1ccc(N2N=C(N3[C@]42[C@@H](CCC4)C(=O)N(c2c3cccc2)C)C(=O)OCC)cc1
• Title of publication: Ethyl 7-oxo-3-(4-tolyl)-4,5,6,6a,7,8-hexahydro-3<i>H</i>-cyclopenta[<i>b</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate and ethyl 3-(4-chlorophenyl)-8-methyl-7-oxo-4,5,6,6a,7,8-hexahydro-3<i>H</i>-cyclopenta[<i>b</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate
• Authors of publication: Aatif, A.; Baouid, A.; Hasnaoui, A.; Benharref, A.; Alilou, E. H.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: IUC9900010
• a: 9.942 ± 0.001 Å
• b: 16.184 ± 0.001 Å
• c: 13.787 ± 0.001 Å
• α: 90 ± 0.001°
• β: 107.64 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 2114 ± 0.3 ų
• Cell temperature: 298 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 significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.093
• Goodness-of-fit parameter for significantly intense reflections: 1.56
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No