Information card for entry 2232116

Structure parameters

• Chemical name: Isopropyl 4-nitrobenzoate
• Formula: C10 H11 N O4
• Calculated formula: C10 H11 N O4
• SMILES: O(C(=O)c1ccc(N(=O)=O)cc1)C(C)C
• Title of publication: Isopropyl 4-nitrobenzoate
• Authors of publication: Zou, Pei; Xie, Min-Hao; Wu, Hao; Liu, Ya-Ling; Chen, Zheng-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2806
• a: 6.729 ± 0.004 Å
• b: 7.192 ± 0.004 Å
• c: 10.388 ± 0.006 Å
• α: 94.751 ± 0.009°
• β: 92.503 ± 0.007°
• γ: 95.901 ± 0.01°
• Cell volume: 497.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes