Information card for entry 2005893

Structure parameters

• Chemical name: 1,8-Dimethyl-5-(4-fluorophenyl)-2-(p-toluolylaminomethyl)-2,3-dihydro- 1H-1,4-benzodiazepine Monohydrate.
• Formula: C26 H28 F N3 O2
• Calculated formula: C26 H28 F N3 O2
• SMILES: Cc1ccc2c(c1)N(C)C(CNC(=O)c1ccc(cc1)C)CN=C2c1ccc(cc1)F.O
• Title of publication: 5-(4-Fluorophenyl)-1,8-dimethyl-2-(<i>p</i>-toluoylaminomethyl)-2,3-dihydro-1<i>H</i>-1,4-benzodiazepine Monohydrate
• Authors of publication: Peeters, O. M.; Blaton, N. M.; de Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 95 - 97
• a: 13.6293 ± 0.0006 Å
• b: 10.364 ± 0.001 Å
• c: 33.859 ± 0.002 Å
• α: 90°
• β: 100.236 ± 0.003°
• γ: 90°
• Cell volume: 4706.6 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1319
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections: 0.1799
• Weighted residual factors for significantly intense reflections: 0.1418
• Goodness-of-fit parameter for all reflections: 0.853
• Goodness-of-fit parameter for significantly intense reflections: 1.255
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No