Information card for entry 2227304

Structure parameters

• Chemical name: (11-Methylpyrido[2,3-<i>b</i>][1,4]benzodiazepin-6-yl)(phenyl)methanone
• Formula: C20 H15 N3 O
• Calculated formula: C20 H15 N3 O
• SMILES: O=C(c1ccccc1)C1=Nc2cccnc2N(C)c2ccccc12
• Title of publication: (11-Methylpyrido[2,3-<i>b</i>][1,4]benzodiazepin-6-yl)(phenyl)methanone
• Authors of publication: Shi, Fuqiang; Zhang, Long; Wang, Jin-Feng; Li, Ya-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2292
• a: 8.4442 ± 0.0017 Å
• b: 16.503 ± 0.003 Å
• c: 11.682 ± 0.002 Å
• α: 90°
• β: 98.14 ± 0.03°
• γ: 90°
• Cell volume: 1611.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0735
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes