Information card for entry 2226564

Structure parameters

• Chemical name: Methyl 4-methylsulfonyl-2-nitrobenzoate
• Formula: C9 H9 N O6 S
• Calculated formula: C9 H9 N O6 S
• SMILES: S(=O)(=O)(C)c1cc(N(=O)=O)c(C(=O)OC)cc1
• Title of publication: Methyl 4-methylsulfonyl-2-nitrobenzoate
• Authors of publication: Hou, Yan-Jun; Chu, Wen-Yi; Sui, Jun; Sun, Zhi-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1669
• a: 9.0108 ± 0.0012 Å
• b: 8.7671 ± 0.0011 Å
• c: 14.4761 ± 0.0019 Å
• α: 90°
• β: 98.955 ± 0.002°
• γ: 90°
• Cell volume: 1129.7 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0599
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes