Information card for entry 2235517

Structure parameters

• Chemical name: <i>N</i>-(4-Methoxy-2-nitrophenyl)-<i>N</i>-(methylsulfonyl)methanesulfonamide
• Formula: C9 H12 N2 O7 S2
• Calculated formula: C9 H12 N2 O7 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)C)c1c(N(=O)=O)cc(OC)cc1)C
• Title of publication: <i>N</i>-(4-Methoxy-2-nitrophenyl)-<i>N</i>-(methylsulfonyl)methanesulfonamide
• Authors of publication: Yousuf, Sammer; Siddiqui, Hina; Farooq, Rabia; Choudhary, M. Iqbal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2090
• a: 9.4976 ± 0.0007 Å
• b: 7.5987 ± 0.0006 Å
• c: 19.2434 ± 0.0015 Å
• α: 90°
• β: 103.672 ± 0.002°
• γ: 90°
• Cell volume: 1349.43 ± 0.18 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: 0.0505
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes