Information card for entry 2224395

Structure parameters

• Chemical name: 4-Nitrophenyl 2-methylbenzoate
• Formula: C14 H11 N O4
• Calculated formula: C14 H11 N O4
• SMILES: O(C(=O)c1c(cccc1)C)c1ccc(N(=O)=O)cc1
• Title of publication: 4-Nitrophenyl 2-methylbenzoate
• Authors of publication: Bibi, Uzma; Siddiqi, Humaira M.; Bolte, Michael; Akhter, Zareen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3038
• a: 11.4748 ± 0.0007 Å
• b: 14.3608 ± 0.0008 Å
• c: 14.5944 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2405 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes