Information card for entry 2010862

Structure parameters

• Formula: C18 H24 O3 S
• Calculated formula: C18 H24 O3 S
• SMILES: S(c1ccccc1)CC(C)(C)[C@@H]1OC(O[C@H]1C#CCO)(C)C
• Title of publication: (+)-3-{(4<i>S</i>,5<i>S</i>)-5-[1,1-Dimethyl-2-(phenylthio)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl}prop-2-yn-1-ol
• Authors of publication: Hosomi, Hiroyuki; Ohba, Shigeru; Ohmori, Ken; Obitsu, Tetsuo; Ogawa, Yasuyuki; Ishikawa, Yuichi; Yamamura, Shosuke; Nishiyama, Shigeru
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: e142 - e143
• a: 8.76 ± 0.002 Å
• b: 32.09 ± 0.002 Å
• c: 6.269 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1762.3 ± 0.7 ų
• Cell temperature: 248 ± 1 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 significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes