Information card for entry 2202796

Structure parameters

• Common name: methyl 4-(3-nitrobenzenesulfonyloxy)benzoate
• Chemical name: methyl 4-(3-nitrobenzenesulfonyloxy)benzoate
• Formula: C14 H11 N O7 S
• Calculated formula: C14 H11 N O7 S
• SMILES: S(=O)(=O)(Oc1ccc(cc1)C(=O)OC)c1cccc(N(=O)=O)c1
• Title of publication: Methyl 4-(3-nitrobenzenesulfonyloxy)benzoate
• Authors of publication: Nagarajan Vembu; Maruthai Nallu; Elinor C. Spencer; Judith A. K. Howard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1216 - o1219
• a: 11.125 ± 0.002 Å
• b: 9.643 ± 0.002 Å
• c: 13.236 ± 0.003 Å
• α: 90°
• β: 90.257 ± 0.005°
• γ: 90°
• Cell volume: 1419.9 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes