Information card for entry 2020536

Structure parameters

• Chemical name: (6<i>RS</i>,11<i>RS</i>)-11-Ethyl-6,11-dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxamide
• Formula: C17 H18 N2 O
• Calculated formula: C17 H18 N2 O
• SMILES: c1cccc2N[C@H](c3ccccc3[C@H](c12)CC)C(=O)N.c1cccc2N[C@@H](c3ccccc3[C@@H](c12)CC)C(=O)N
• Title of publication: Diastereoisomeric forms of 11-ethyl-6,11-dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxamide: syntheses and the molecular and supramolecular structure of the minor form (6<i>RS</i>,11<i>RS</i>)-11-ethyl-6,11-dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxamide
• Authors of publication: Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 549 - 554
• a: 5.6051 ± 0.0002 Å
• b: 8.6411 ± 0.0003 Å
• c: 14.3853 ± 0.0006 Å
• α: 86.192 ± 0.002°
• β: 81.237 ± 0.003°
• γ: 87.313 ± 0.002°
• Cell volume: 686.61 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes