Information card for entry 2019449

Structure parameters

• Chemical name: (2<i>R</i>*,4<i>S</i>*)-Methyl 2,3,4,5-tetrahydro-1,4-epoxy-1<i>H</i>-benz[<i>b</i>]azepine-2-carboxylate
• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: COC(=O)[C@H]1C[C@H]2ON1c1ccccc1C2
• 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: 6.8549 ± 0.0006 Å
• b: 11.4483 ± 0.0012 Å
• c: 13.1369 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1030.94 ± 0.18 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: 0.0682
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes