Information card for entry 2008404

Structure parameters

• Common name: azepinoquinoleine
• Chemical name: 6-chloro-5H-tetrahydroazepino[3,2-c]quinoleine
• Formula: C13 H13 Cl N2
• Calculated formula: C13 H13 Cl N2
• SMILES: Clc1nc2ccccc2c2c1CCCCN2
• Title of publication: 6-Chloro-1<i>H</i>-2,3,4,5-tetrahydroazepino[3,2-<i>c</i>]quinoline
• Authors of publication: Bureau, Isabelle; Chardon, Josiane; Leclaire, Andre; Hinschberger, Antoine; Rault, Sylvain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: IUC9900022
• a: 9.1581 ± 0.0005 Å
• b: 9.3318 ± 0.0007 Å
• c: 13.4647 ± 0.0008 Å
• α: 90°
• β: 100.14 ± 0.005°
• γ: 90°
• Cell volume: 1132.74 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for all reflections: 0.739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No