Information card for entry 2013639

Structure parameters

• Chemical name: 5-methanesulfonyl-N-methyl-2-nitroaniline
• Formula: C8 H10 N2 O4 S
• Calculated formula: C8 H10 N2 O4 S
• SMILES: S(=O)(=O)(c1cc(NC)c(N(=O)=O)cc1)C
• Title of publication: Rearrangement products of 3-methanesulfonyl-<i>N</i>-methyl-<i>N</i>-nitroaniline
• Authors of publication: Zarychta, Bartosz; Daszkiewicz, Zdzisław; Kyzioł, Janusz B.; Zaleski, Jacek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o564 - o566
• a: 8.567 ± 0.002 Å
• b: 12.33 ± 0.003 Å
• c: 18.343 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1937.6 ± 0.8 ų
• Cell temperature: 96 ± 0.1 K
• Ambient diffraction temperature: 96 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes