Information card for entry 2205939

Structure parameters

• Chemical name: 8-Chloro-10,11-dihydro-4-aza-5H-dibenzo[a,d]cyclohepten-5-one
• Formula: C14 H10 Cl N O
• Calculated formula: C14 H10 Cl N O
• SMILES: Clc1cc2CCc3c(nccc3)C(=O)c2cc1
• Title of publication: 8-Chloro-10,11-dihydro-4-aza-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-one
• Authors of publication: Wenyan Lin; Xinyue Zhang; Hongxiang Sun; Changxin Zhou; Yu Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1762 - o1763
• a: 6.8221 ± 0.0003 Å
• b: 23.023 ± 0.001 Å
• c: 7.6719 ± 0.0003 Å
• α: 90°
• β: 107.176 ± 0.002°
• γ: 90°
• Cell volume: 1151.25 ± 0.09 ų
• Cell temperature: 293 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes