Information card for entry 2019482

Structure parameters

• Chemical name: (6<i>R</i>*,11<i>R</i>*)-5-Acetyl-11-ethyl-6,11-dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxylic acid
• Formula: C19 H19 N O3
• Calculated formula: C19 H19 N O3
• SMILES: CC[C@H]1c2ccccc2N([C@H](c2c1cccc2)C(=O)O)C(=O)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: 8.8053 ± 0.0003 Å
• b: 10.9821 ± 0.0004 Å
• c: 9.008 ± 0.0006 Å
• α: 90°
• β: 118.51 ± 0.003°
• γ: 90°
• Cell volume: 765.45 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes