Information card for entry 2011434

Structure parameters

• Formula: C26 H23 N5 O4 S
• Calculated formula: C26 H22 N5 O4 S
• SMILES: C1(=NN(c2ccc(cc2)N(=O)=O)C2(CC(=Nc3ccccc3N12)SC)c1ccccc1)C(=O)OCC
• Title of publication: Éthyl 5-méthylthio-3-(4-nitrophényl)-3a-phényl-3a,4-dihydro-3<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazépine-1-carboxylate
• Authors of publication: El Hazazi, S.; Baouid, A.; Hasnaoui, A.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: e457 - e458
• a: 18.4896 ± 0.0003 Å
• b: 14.4128 ± 0.0005 Å
• c: 18.6685 ± 0.0006 Å
• α: 90 ± 0.01°
• β: 97.977 ± 0.003°
• γ: 90 ± 0.01°
• Cell volume: 4926.8 ± 0.2 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 all reflections: 0.083
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections: 1.924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes