Information card for entry 2211334

Structure parameters

• Chemical name: 1-(3-Chloro-10,11-dihydrodibenzo[b,f]azepin-5-yl)ethanone
• Formula: C16 H14 Cl N O
• Calculated formula: C16 H14 Cl N O
• SMILES: Clc1cc2N(c3c(CCc2cc1)cccc3)C(=O)C
• Title of publication: 1-(3-Chloro-10,11-dihydrodibenzo[<i>b</i>,<i>f</i>]azepin-5-yl)ethanone
• Authors of publication: Yuan, Yan-Qin; Guo, Sheng-Rong; Wang, Yan; Gu, Yong-Bing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5515 - o5516
• a: 7.1885 ± 0.0007 Å
• b: 9.1504 ± 0.0009 Å
• c: 20.251 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1332.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes