Information card for entry 2218165

Structure parameters

• Chemical name: (4<i>R</i>,5<i>R</i>,6<i>S</i>,7<i>R</i>,8<i>S</i>,9<i>R</i>,10<i>S</i>,\ 13<i>S</i>)-7,8β-Epoxymomilactone-A
• Formula: C20 H26 O4
• Calculated formula: C20 H26 O4
• SMILES: O=C1CC[C@]2([C@@H]3[C@]1(C(=O)O[C@@H]3[C@H]1O[C@]31[C@@H]2CC[C@@](C3)(C=C)C)C)C
• Title of publication: (4<i>R</i>,5<i>R</i>,6<i>S</i>,7<i>R</i>,8<i>S</i>,9<i>R</i>,10<i>S</i>,13<i>S</i>)-7,8β-Epoxymomilactone-A
• Authors of publication: Shabnam Habib, Rana; Jamshaid, Muhammad; Tahir, M. Nawaz; Khan, Tahir Javed; Khan, Islam Ullah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o892
• a: 6.3996 ± 0.0007 Å
• b: 13.1759 ± 0.0003 Å
• c: 20.854 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1758.4 ± 0.2 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: 0.1418
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1168
• 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