Information card for entry 2230315

Structure parameters

• Chemical name: <i>N</i>-(2-Hydroxy-5-nitrophenyl)methanesulfonamide ethanol monosolvate
• Formula: C9 H14 N2 O6 S
• Calculated formula: C9 H14 N2 O6 S
• SMILES: S(=O)(=O)(Nc1cc(N(=O)=O)ccc1O)C.OCC
• Title of publication: <i>N</i>-(2-Hydroxy-5-nitrophenyl)methanesulfonamide ethanol monosolvate
• Authors of publication: Li, Hong-Ming; Cai, Zhi-Qiang; Li, Yi-Liang; Zhang, Shi-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1383
• a: 11.709 ± 0.003 Å
• b: 8.8521 ± 0.0018 Å
• c: 12.439 ± 0.003 Å
• α: 90°
• β: 112.459 ± 0.007°
• γ: 90°
• Cell volume: 1191.5 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes