Information card for entry 2231956

Structure parameters

• Chemical name: 2-{(1<i>S</i>,2<i>S</i>,4a<i>R</i>,8<i>R</i>,8a<i>R</i>)-8-Hydroxy- 4a,8-dimethyl-1-[(2<i>E</i>)-2-methylbut-2-enoyloxy]decahydronaphthalen- 2-yl}acrylic acid
• Formula: C20 H30 O5
• Calculated formula: C20 H30 O5
• SMILES: OC(=O)C(=C)[C@@H]1CC[C@@]2(C)CCC[C@](O)(C)[C@@H]2[C@H]1OC(=O)C(=C\C)\C
• Title of publication: 2-{(1<i>S</i>,2<i>S</i>,4a<i>R</i>,8<i>R</i>,8a<i>R</i>)-8-Hydroxy-4a,8-dimethyl-1-[(2<i>E</i>)-2-methylbut-2-enoyloxy]perhydronaphthalen-2-yl}acrylic acid from <i>Sclerorhachis platyrachis</i>
• Authors of publication: Kheyrabadi, Rasool; Habibi, Zohreh; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2699
• a: 6.2718 ± 0.0001 Å
• b: 19.0285 ± 0.0003 Å
• c: 8.453 ± 0.0002 Å
• α: 90°
• β: 110.184 ± 0.002°
• γ: 90°
• Cell volume: 946.85 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes