Information card for entry 2216167

Structure parameters

• Chemical name: 7-Nitro-2-phenyl-4H-3,1-benzoxazin-4-one
• Formula: C14 H8 N2 O4
• Calculated formula: C14 H8 N2 O4
• SMILES: O=c1oc(nc2cc(N(=O)=O)ccc12)c1ccccc1
• Title of publication: 7-Nitro-2-phenyl-4<i>H</i>-3,1-benzoxazin-4-one
• Authors of publication: Khan, Zulfiqar Ali; Khan, Khalid M.; Anjum, Shazia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4226 - o4227
• a: 7.6403 ± 0.0014 Å
• b: 7.4693 ± 0.0013 Å
• c: 22.047 ± 0.004 Å
• α: 90°
• β: 105.595 ± 0.006°
• γ: 90°
• Cell volume: 1211.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes