Information card for entry 2020449

Structure parameters

• Chemical name: <i>N</i>-Benzyl-8-methoxy-6,11-dimethyl-6,11-dihydro-5<i>H</i>- benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepin-4-amine
• Formula: C22 H24 N4 O
• Calculated formula: C22 H24 N4 O
• SMILES: n1cnc(c2CC(c3cc(ccc3N(c12)C)OC)C)NCc1ccccc1
• 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: 12.2994 ± 0.0008 Å
• b: 9.1501 ± 0.0005 Å
• c: 16.171 ± 0.0009 Å
• α: 90°
• β: 95.289 ± 0.002°
• γ: 90°
• Cell volume: 1812.15 ± 0.18 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: 0.0764
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes