Information card for entry 2019450

Structure parameters

• Chemical name: (2<i>R</i>*,4<i>S</i>*)-Methyl 4-hydroxy-2,3,4,5-tetrahydro-1<i>H</i>-benz[<i>b</i>]azepine-2-carboxylate
• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: COC(=O)[C@H]1C[C@@H](O)Cc2c(N1)cccc2
• Title of publication: Four related benzazepine derivatives in a reaction pathway leading to a benzazepine carboxylic acid: hydrogen-bonded assembly in zero, one, two and three dimensions
• Authors of publication: Guerrero, Sergio A.; Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 408 - 415
• a: 6.2528 ± 0.0013 Å
• b: 10.758 ± 0.003 Å
• c: 15.927 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1071.4 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes