Information card for entry 2003980

Structure parameters

• Formula: C13 H20 O5 S
• Calculated formula: C13 H20 O5 S
• SMILES: S(C(=O)[C@H]1[C@H]2[C@H](O[C@@]3(O[C@@H](OC)[C@@H]([C@H]13)C2)C)OC)C.S(C(=O)[C@@H]1[C@@H]2[C@@H](O[C@]3(O[C@H](OC)[C@H]([C@@H]13)C2)C)OC)C
• Title of publication: <i>S</i>-Methyl (2<i>R</i>,6<i>S</i>,8<i>S</i>)-2,6-Dimethoxy-4-methyl-3,5-dioxatricyclo[5.2.1.0^4,9^]decane-8-thioate
• Authors of publication: Lin, Chu-Chung; Lin, Chu-Cheng
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2143 - 2145
• a: 15.63 ± 0.002 Å
• b: 7.722 ± 0.002 Å
• c: 12.986 ± 0.002 Å
• α: 90°
• β: 113.44 ± 0.02°
• γ: 90°
• Cell volume: 1438 ± 0.5 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.0918
• Goodness-of-fit parameter for significantly intense reflections: 1.69
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No