Information card for entry 1549665

Structure parameters

• Chemical name: 2-Methyl-4-(pyridin-2-yl)-3<i>H</i>-1,5-benzodiazepine
• Formula: C15 H13 N3
• Calculated formula: C15 H13 N3
• SMILES: N1=C(CC(=Nc2ccccc12)c1ncccc1)C
• Title of publication: 2-Methyl-4-(pyridin-2-yl)-3<i>H</i>-1,5-benzodiazepine
• Authors of publication: El Ghayati, Lhoussaine; Ramli, Youssef; Moussaif, Ahmed; Koubachi, Jamal; Taha, Mohamed Labd; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 7
• Pages of publication: x180953
• a: 5.9642 ± 0.0006 Å
• b: 17.7004 ± 0.0017 Å
• c: 11.3963 ± 0.0011 Å
• α: 90°
• β: 100.695 ± 0.001°
• γ: 90°
• Cell volume: 1182.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes