Information card for entry 2205913

Structure parameters

• Chemical name: 1-(10,11-Dihydrodibenz[b,f]azepin-5-yl)ethanone
• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: O=C(N1c2ccccc2CCc2ccccc12)C
• Title of publication: 1-(10,11-Dihydrodibenz[<i>b</i>,<i>f</i>]azepin-5-yl)ethanone
• Authors of publication: Basavegowda Nagaraj; Hemmige S. Yathirajan; Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1609 - o1610
• a: 9.5674 ± 0.0002 Å
• b: 11.702 ± 0.0003 Å
• c: 22.2785 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2494.25 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes