Information card for entry 2215532

Structure parameters

• Chemical name: 8-Chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
• Formula: C14 H12 Cl N
• Calculated formula: C14 H12 Cl N
• SMILES: Clc1cc2CCc3cccnc3Cc2cc1
• Title of publication: 8-Chloro-6,11-dihydro-5<i>H</i>-benzo[5,6]cyclohepta[1,2-<i>b</i>]pyridine
• Authors of publication: Juan Wang; Ling Qin; Yue Wang; Guang-Bin Li; Yi Deng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4131 - o4131
• a: 10.609 ± 0.003 Å
• b: 13.588 ± 0.003 Å
• c: 8.1997 ± 0.0018 Å
• α: 90°
• β: 103.841 ± 0.004°
• γ: 90°
• Cell volume: 1147.7 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0548
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes