Information card for entry 2233293

Structure parameters

• Chemical name: 2-{1-[(2-Nitrobenzenesulfonamido)methyl]cyclohexyl}acetic acid
• Formula: C15 H20 N2 O6 S
• Calculated formula: C15 H20 N2 O6 S
• SMILES: C1(CCCCC1)(CC(=O)O)CNS(=O)(=O)c1c(cccc1)N(=O)=O
• Title of publication: 2-{1-[(2-Nitrobenzenesulfonamido)methyl]cyclohexyl}acetic acid
• Authors of publication: Kanwal, Nosheen; Akbar Hussain, Erum; Şahin, Onur; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o86
• a: 7.7383 ± 0.0002 Å
• b: 20.7319 ± 0.0005 Å
• c: 11.946 ± 0.0003 Å
• α: 90°
• β: 116.869 ± 0.001°
• γ: 90°
• Cell volume: 1709.59 ± 0.08 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0573
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes