Information card for entry 2235801

Structure parameters

• Chemical name: 1-(6-Bromo-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-4-yl)-2,2-dichloroethanone
• Formula: C10 H8 Br Cl2 N O2
• Calculated formula: C10 H8 Br Cl2 N O2
• SMILES: C1CN(C(=O)C(Cl)Cl)c2c(ccc(c2)Br)O1
• Title of publication: 1-(6-Bromo-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-4-yl)-2,2-dichloroethanone
• Authors of publication: Ye, Fei; Li, Ying; Fu, Ying; Zhao, Li-Xia; Gao, Shuang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2509
• a: 6.822 ± 0.0008 Å
• b: 23.567 ± 0.003 Å
• c: 7.3746 ± 0.0009 Å
• α: 90°
• β: 93.545 ± 0.001°
• γ: 90°
• Cell volume: 1183.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes