Information card for entry 2021330

Structure parameters

• Chemical name: Ethyl 13-ethyl-4-oxo-8,13-dihydro-4<i>H</i>-benzo[5,6]azepino[3,2,1-<i>ij</i>]quinoline-5-carboxylate heptane hemisolvate
• Formula: C25.5 H29 N O2
• Calculated formula: C25.5 H29 N O3
• Title of publication: Observation of an infrequent enantiomer/conformer substitutional disorder in ethyl 13-ethyl-4-oxo-8,13-dihydro-4H-benzo[5,6]azepino[3,2,1-ij]quinoline-5-carboxylate heptane hemisolvate
• Authors of publication: Macías, Mario A.; Sanabria, Elkin E.; Acosta-Quintero, Lina M.; Palma, Alirio; Suescun, Leopoldo
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 11.9894 ± 0.0003 Å
• b: 13.6171 ± 0.0004 Å
• c: 14.3939 ± 0.0004 Å
• α: 89.467 ± 0.0013°
• β: 74.383 ± 0.0012°
• γ: 68.125 ± 0.0012°
• Cell volume: 2089.34 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes