Information card for entry 2003503

Structure parameters

• Chemical name: Ethyl 3-(4-chlorophényl)-3a-méthyl- 5-phényl-3,3a,4,11-tétrahydro-3H-[1,2,4] triazolo [4,3-a] [1,5] benzodiazépine
• Formula: C26 H23 Cl N4 O2
• Calculated formula: C26 H23 Cl N4 O2
• SMILES: CCOC(=O)C1=NN(C2(N1c1ccccc1N=C(C2)c1ccccc1)C)c1ccc(cc1)Cl
• Title of publication: Ethyl 3-(4-Chlorophényl)-3a-méthyl-5-phényl-3,3a,4,11-tétrahydro-3<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazépine-1-carboxylate, C~26~H~23~ClN~4~O~2~
• Authors of publication: Chiaroni, A.; Riche, C.; Baouid, A.; Benharref, A.; Hasnaoui, A.; Lavergne, J.-P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 961 - 963
• a: 10.207 ± 0.008 Å
• b: 26.978 ± 0.012 Å
• c: 8.744 ± 0.006 Å
• α: 90°
• β: 106.96 ± 0.03°
• γ: 90°
• Cell volume: 2303 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.06
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for significantly intense reflections: 1.99
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No