Information card for entry 2004614

Structure parameters

• Formula: C14 H12 O3 S
• Calculated formula: C14 H12 O3 S
• SMILES: S1(=O)OC(CO1)(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: 8.748 ± 0.001 Å
• b: 17.697 ± 0.002 Å
• c: 8.418 ± 0.001 Å
• α: 90°
• β: 109.01 ± 0.03°
• γ: 90°
• Cell volume: 1232.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.1284
• Weighted residual factors for significantly intense reflections: 0.1203
• Goodness-of-fit parameter for all reflections: 1.017
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No