Information card for entry 2209431

Structure parameters

• Chemical name: 11H-Dibenzo[b,e]azepin-6(5H)-one
• Formula: C14 H11 N O
• Calculated formula: C14 H11 N O
• SMILES: O=C1Nc2c(Cc3ccccc13)cccc2
• Title of publication: 11<i>H</i>-Dibenzo[<i>b</i>,<i>e</i>]azepin-6(5<i>H</i>)-one
• Authors of publication: Qing-Bin Li; Wei-Chun Yang; Yong-Jun Han; Xiao-Jun Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3021 - o3022
• a: 5.7993 ± 0.0014 Å
• b: 8.539 ± 0.002 Å
• c: 11.319 ± 0.003 Å
• α: 76.495 ± 0.003°
• β: 83.689 ± 0.003°
• γ: 78.879 ± 0.003°
• Cell volume: 533.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes