Information card for entry 2239068

Structure parameters

• Chemical name: 2-(2-Amino-4-nitrophenyl)-7-nitro-4<i>H</i>-3,1-benzoxazin-4-one
• Formula: C14 H8 N4 O6
• Calculated formula: C14 H8 N4 O6
• SMILES: O=N(=O)c1cc(N)c(cc1)c1oc(=O)c2c(n1)cc(N(=O)=O)cc2
• Title of publication: 2-(2-Amino-4-nitrophenyl)-7-nitro-4<i>H</i>-3,1-benzoxazin-4-one
• Authors of publication: Tiekink, Edward R. T.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o158 - o159
• a: 7.0229 ± 0.0003 Å
• b: 8.6148 ± 0.0003 Å
• c: 21.5662 ± 0.0015 Å
• α: 90°
• β: 90.029 ± 0.006°
• γ: 90°
• Cell volume: 1304.77 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes