Information card for entry 2019484

Structure parameters

• Chemical name: (6<i>RS</i>,11<i>SR</i>)-5-Acetyl-11-ethyl-1,3-dimethyl-6,11-dihydro-\ 5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxylic acid
• Formula: C21 H23 N O3
• Calculated formula: C21 H23 N O3
• SMILES: c1(cc(cc2N([C@H](c3ccccc3[C@@H](c12)CC)C(=O)O)C(=O)C)C)C.c1(cc(cc2N([C@@H](c3ccccc3[C@H](c12)CC)C(=O)O)C(=O)C)C)C
• Title of publication: Three closely related dibenzazepine carboxylic acids: hydrogen-bonded aggregation in one, two and three dimensions
• Authors of publication: 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: 3
• Pages of publication: 332 - 337
• a: 9.2283 ± 0.0011 Å
• b: 16.691 ± 0.002 Å
• c: 11.9824 ± 0.0018 Å
• α: 90°
• β: 103.82 ± 0.011°
• γ: 90°
• Cell volume: 1792.2 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes