Information card for entry 2020446

Structure parameters

• Chemical name: 6,11-Dimethyl-3,5,6,11-tetrahydro-4<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepin-4-one
• Formula: C14 H15 N3 O
• Calculated formula: C14 H15 N3 O
• SMILES: n1c[nH]c(=O)c2CC(c3ccccc3N(c12)C)C
• Title of publication: Six polycyclic pyrimidoazepine derivatives: syntheses, molecular structures and supramolecular assembly
• Authors of publication: Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 346 - 357
• a: 17.0839 ± 0.0016 Å
• b: 4.235 ± 0.0003 Å
• c: 16.2258 ± 0.0018 Å
• α: 90°
• β: 94.047 ± 0.008°
• γ: 90°
• Cell volume: 1171.01 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1401
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes