Information card for entry 2020295

Structure parameters

• Chemical name: (6<i>RS</i>)-4-Chloro-8-hydroxy-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine
• Formula: C14 H14 Cl N3 O
• Calculated formula: C14 H14 Cl N3 O
• SMILES: n1cnc(Cl)c2CC(c3cc(ccc3N(c12)C)O)C
• Title of publication: Five closely related 4-chloro-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepines: similar molecular structures but different supramolecular assemblies
• Authors of publication: Acosta, Lina M.; Jurado, Jorge; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• a: 8.0251 ± 0.0007 Å
• b: 21.551 ± 0.0017 Å
• c: 8.0709 ± 0.0006 Å
• α: 90°
• β: 116.216 ± 0.006°
• γ: 90°
• Cell volume: 1252.27 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes