Information card for entry 2221782

Structure parameters

• Common name: Monoethyl 5-nitroisophthalate
• Chemical name: Ethyl 3-carboxy-5-nitrobenzoate
• Formula: C10 H9 N O6
• Calculated formula: C10 H9 N O6
• SMILES: O(C(=O)c1cc(cc(N(=O)=O)c1)C(=O)O)CC
• Title of publication: Ethyl 3-carboxy-5-nitrobenzoate
• Authors of publication: Liu, Ya-Ling; Zou, Pei; Xie, Min-Hao; Luo, Shi-Neng; He, Yong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1174
• a: 14.249 ± 0.003 Å
• b: 4.645 ± 0.0009 Å
• c: 16.536 ± 0.004 Å
• α: 90°
• β: 108.401 ± 0.003°
• γ: 90°
• Cell volume: 1038.5 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes