Information card for entry 2019451

Structure parameters

• Chemical name: (2<i>RS</i>,4<i>SR</i>)-4-Hydroxy-2,3,4,5-tetrahydro-1<i>H</i>-benz[<i>b</i>]azepine-2-carboxylic acid
• Formula: C11 H13 N O3
• Calculated formula: C11 H13 N O3
• SMILES: N1[C@H](C[C@@H](O)Cc2ccccc12)C(=O)O.N1[C@@H](C[C@H](O)Cc2ccccc12)C(=O)O
• 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: 9.4389 ± 0.0005 Å
• b: 11.9081 ± 0.0005 Å
• c: 9.2702 ± 0.0004 Å
• α: 90°
• β: 108.275 ± 0.003°
• γ: 90°
• Cell volume: 989.41 ± 0.08 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: 0.1015
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes