Information card for entry 2020448

Structure parameters

• Chemical name: 4-Dimethylamino-6,11-dimethyl-6,11-dihydro-5<i>H</i>-\ benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepin-8-ol
• Formula: C16 H20 N4 O
• Calculated formula: C16 H20 N4 O
• SMILES: n1cnc(c2CC(c3cc(ccc3N(c12)C)O)C)N(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: 18.886 ± 0.003 Å
• b: 7.9898 ± 0.0015 Å
• c: 19.335 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2917.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes