Information card for entry 2004612

Structure parameters

• Formula: C14 H12 O3 S
• Calculated formula: C14 H12 O3 S
• SMILES: S1(=O)O[C@H]([C@@H](O1)c1ccccc1)c1ccccc1
• Title of publication: <i>cis</i>,<i>trans</i>-4,5-Diphenyl-1,3,2-dioxathiolane 2-Oxide, <i>cis</i>,<i>cis</i>-4,5-Diphenyl-1,3,2-dioxathiolane 2-Oxide and 4,4-Diphenyl-1,3,2-dioxathiolane 2-Oxide
• Authors of publication: Hellier, D. G.; Motevalli, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 739 - 743
• a: 5.809 ± 0.001 Å
• b: 15.514 ± 0.003 Å
• c: 13.883 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1251.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.0719
• Goodness-of-fit parameter for all reflections: 0.921
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No