Information card for entry 2005329

Structure parameters

• Formula: C23 H18 Cl N3 O
• Calculated formula: C23 H18 Cl N3 O
• SMILES: Clc1ccc(cc1)C1=NOC2(N1c1ccccc1N=C(C2)c1ccccc1)C
• Title of publication: 1-(4-Chlorophenyl)-3a-methyl-5-phenyl-3a,4-dihydro-1,2,4-oxadiazolo[4,5-<i>a</i>][1,5]benzodiazepine
• Authors of publication: Baouid, A.; Hasnaoui, A.; Benharref, A.; Giorgi, M.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2281 - 2282
• a: 19.685 ± 0.001 Å
• b: 11.023 ± 0.002 Å
• c: 8.881 ± 0.003 Å
• α: 90 ± 0.2°
• β: 98.4 ± 0.3°
• γ: 90 ± 0.3°
• Cell volume: 1906.4 ± 1.6 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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: 0.09
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for significantly intense reflections: 1.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes