Information card for entry 2221446

Structure parameters

• Chemical name: 8-Chloro-4-cyclohexyl-2<i>H</i>-1,4-benzoxazin-3(4<i>H</i>)-one
• Formula: C14 H16 Cl N O2
• Calculated formula: C14 H16 Cl N O2
• SMILES: Clc1c2OCC(=O)N(c2ccc1)C1CCCCC1
• Title of publication: 8-Chloro-4-cyclohexyl-2<i>H</i>-1,4-benzoxazin-3(4<i>H</i>)-one
• Authors of publication: Li, Zhu-Bo; He, Xiao-Yan; Dong, Wen-Liang; Liao, Dan-Dan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o762
• a: 9.057 ± 0.0008 Å
• b: 5.7026 ± 0.0005 Å
• c: 25.289 ± 0.002 Å
• α: 90°
• β: 98.776 ± 0.001°
• γ: 90°
• Cell volume: 1290.85 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes