Information card for entry 2203172

Structure parameters

• Chemical name: Ethyl phenylsulfonylacetate
• Formula: C10 H12 O4 S
• Calculated formula: C10 H12 O4 S
• SMILES: S(=O)(=O)(c1ccccc1)CC(=O)OCC
• Title of publication: Ethyl phenylsulfonylacetate
• Authors of publication: Ding, Jin-Chang; Su, Wei-Ke; Wu, Hua-Yue; Liu, Miao-Chang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o310 - o311
• a: 8.8812 ± 0.0003 Å
• b: 5.8066 ± 0.0002 Å
• c: 11.528 ± 0.0005 Å
• α: 90°
• β: 111.583 ± 0.001°
• γ: 90°
• Cell volume: 552.81 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes