Information card for entry 2019483

Structure parameters

• Chemical name: (6<i>RS</i>,11<i>SR</i>)-5-Acetyl-11-ethyl-2-methyl-6,11-dihydro-\ 5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxylic acid
• Formula: C20 H21 N O3
• Calculated formula: C20 H21 N O3
• SMILES: c1c(ccc2N([C@H](c3ccccc3[C@@H](c12)CC)C(=O)O)C(=O)C)C.c1c(ccc2N([C@@H](c3ccccc3[C@H](c12)CC)C(=O)O)C(=O)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: 15.2894 ± 0.0016 Å
• b: 10.76 ± 0.002 Å
• c: 10.538 ± 0.002 Å
• α: 90°
• β: 100.99 ± 0.011°
• γ: 90°
• Cell volume: 1701.9 ± 0.5 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: 0.1051
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes