Information card for entry 2020697

Structure parameters

• Chemical name: Ethyl 2-chloro-13-ethyl-4-oxo-8,13-dihydro-4<i>H</i>-benzo[5,6]azepino[3,2,1-<i>ij</i>]quinoline-5-carboxylate
• Formula: C22 H20 Cl N O3
• Calculated formula: C22 H20 Cl N O3
• Title of publication: Three tetracyclic dibenzoazepine derivatives exhibiting different molecular conformations, different patterns of intermolecular hydrogen bonding and different modes of supramolecular aggregation
• Authors of publication: Mateus-Ruíz, Jeferson B.; Acosta Quintero, Lina M.; Palma, Alirio; Macías, Mario A.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 28 - 35
• a: 6.8533 ± 0.0016 Å
• b: 10.612 ± 0.005 Å
• c: 13.561 ± 0.003 Å
• α: 72.45 ± 0.04°
• β: 75.84 ± 0.019°
• γ: 82.46 ± 0.02°
• Cell volume: 910 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes