Information card for entry 4027237

Structure parameters

• Formula: C12 H14 O5 S
• Calculated formula: C12 H13 O5 S
• SMILES: O[C@H]1[C@H](C(=O)O[C@H]1C)CS(=O)(=O)c1ccccc1
• Title of publication: Radical Mechanism in the Elimination of 2-Arylsulfinyl Esters
• Authors of publication: Antonio Latorre; Irakusne López; Victoria Ramírez; Santiago Rodríguez; Javier Izquierdo; Florenci V. González; Cristian Vicent
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5191 - 5197
• a: 4.8321 ± 0.0007 Å
• b: 21.157 ± 0.003 Å
• c: 6.4661 ± 0.0009 Å
• α: 90°
• β: 95.816 ± 0.003°
• γ: 90°
• Cell volume: 657.64 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No