Information card for entry 2236121

Structure parameters

• Chemical name: (2<i>S</i>*,3<i>S</i>*,3a<i>S</i>*,6<i>S</i>*,7a<i>R</i>*)-3-Hydroxy- 2-[(2<i>R</i>*,3<i>S</i>*)-3-isopropyloxiran-2-yl]-3,6-dimethyl- 3,3a,5,6,7,7a-hexahydro-1-benzofuran-4(2<i>H</i>)-one
• Formula: C15 H24 O4
• Calculated formula: C15 H24 O4
• SMILES: C1(=O)C[C@H](C[C@@H]2[C@H]1[C@@](C)([C@H]([C@H]1[C@H](C(C)C)O1)O2)O)C
• Title of publication: (2<i>S</i>*,3<i>S</i>*,3a<i>S</i>*,6<i>S</i>*,7a<i>R</i>*)-3-Hydroxy-2-[(2<i>R</i>*,3<i>S</i>*)-3-isopropyloxiran-2-yl]-3,6-dimethyl-3,3a,5,6,7,7a-hexahydro-1-benzofuran-4(2<i>H</i>)-one
• Authors of publication: Ding, Mingruo; Zhang, Qiaoyin; Chen, Lei; Huang, Nianyu; Wang, Junzhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2949
• a: 6.616 ± 0.007 Å
• b: 9.261 ± 0.009 Å
• c: 25.12 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1539 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0833
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes