Information card for entry 2241040

Structure parameters

• Chemical name: 3,5-Dimethylphenyl 2-nitrobenzenesulfonate
• Formula: C14 H13 N O5 S
• Calculated formula: C14 H13 N O5 S
• SMILES: S(=O)(=O)(Oc1cc(cc(c1)C)C)c1ccccc1N(=O)=O
• Title of publication: Crystal structure of 3,5-dimethylphenyl 2-nitrobenzenesulfonate
• Authors of publication: Atanasova, Tsvetelina P.; Riley, Sean; Biros, Shannon M.; Staples, Richard J.; Ngassa, Felix N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1045 - 1047
• a: 7.9958 ± 0.0004 Å
• b: 7.9991 ± 0.0005 Å
• c: 12.0238 ± 0.0003 Å
• α: 83.908 ± 0.003°
• β: 76.286 ± 0.003°
• γ: 63.411 ± 0.004°
• Cell volume: 668.09 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes