Information card for entry 2000804

Structure parameters

• Chemical name: 2-(tert-butyl)-cis-5-(p-chlorophenylthio)-trans-5-methyl-1,3-dioxolan-4-one
• Formula: C14 H17 Cl O3 S
• Calculated formula: C14 H17 Cl O3 S
• SMILES: Clc1ccc(S[C@@]2(O[C@@H](OC2=O)C(C)(C)C)C)cc1.Clc1ccc(S[C@]2(O[C@H](OC2=O)C(C)(C)C)C)cc1
• Title of publication: 2-(<i>tert</i>-Butyl)-<i>cis</i>-5-(<i>p</i>-chlorophenylthio)-<i>trans</i>-5-methyl-1,3-dioxolan-4-one
• Authors of publication: Beckwith, A. L. J.; Chai, C. L. L.; Willis, A. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 7
• Pages of publication: 1362 - 1364
• a: 28.795 ± 0.003 Å
• b: 8.887 ± 0.001 Å
• c: 12.139 ± 0.001 Å
• α: 90°
• β: 103.17 ± 0.01°
• γ: 90°
• Cell volume: 3024.7 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.039
• Goodness-of-fit parameter for all reflections: 1.258
• Goodness-of-fit parameter for significantly intense reflections: 1.311
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: molybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No