Information card for entry 2201954

Structure parameters

• Formula: C19 H18 Cl N3 O
• Calculated formula: C19 H18 Cl N3 O
• SMILES: Clc1cc2C(=N/C(=C\N(C)C)C(=O)N(c2cc1)C)c1ccccc1
• Title of publication: (<i>Z</i>)-7-Chloro-3-(diméthylaminométhylène)-1-méthyl-5-phényl-1,3-dihydro-2<i>H</i>-[1,4]benzodiazépin-2-one
• Authors of publication: Benelbaghdadi, R.; Hasnaoui, R. A.; Lavergne, J. P.; Ait Itto, M.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o143 - o144
• a: 9.2793 ± 0.0002 Å
• b: 9.4256 ± 0.0002 Å
• c: 20.639 ± 0.0008 Å
• α: 84.713 ± 0.001°
• β: 80.583 ± 0.001°
• γ: 69.21 ± 0.001°
• Cell volume: 1663.73 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No