Information card for entry 2220495

Structure parameters

• Chemical name: 2-Phenyl-4<i>H</i>-3,1-benzoxazin-4-one
• Formula: C14 H9 N O2
• Calculated formula: C14 H9 N O2
• SMILES: c1(ccccc1)c1nc2c(c(=O)o1)cccc2
• Title of publication: 2-Phenyl-4<i>H</i>-3,1-benzoxazin-4-one
• Authors of publication: Thilagavathy, R.; Kavitha, Helen P.; Arulmozhi, R.; Vennila, Jasmine P.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o127
• a: 13.3055 ± 0.0016 Å
• b: 3.893 ± 0.0004 Å
• c: 20.445 ± 0.002 Å
• α: 90°
• β: 94.946 ± 0.003°
• γ: 90°
• Cell volume: 1055.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1044
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes