Information card for entry 2226911

Structure parameters

• Common name: Isovouacapenol C
• Chemical name: (4a<i>R</i>,5<i>R</i>,6<i>R</i>,6a<i>S</i>,7<i>R</i>,11a<i>S</i>,11b<i>R</i>)- 4a,6-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b- dodecahydrophenanthro[3,2-<i>b</i>]furan-5-yl benzoate
• Formula: C27 H34 O5
• Calculated formula: C27 H34 O5
• SMILES: o1c2C[C@H]3[C@@H]([C@@H](O)[C@@H](OC(=O)c4ccccc4)[C@@]4(O)C(CCC[C@]34C)(C)C)[C@H](c2cc1)C
• Title of publication: Absolute configuration of isovouacapenol C
• Authors of publication: Fun, Hoong-Kun; Yodsaoue, Orapun; Karalai, Chatchanok; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2059 - o2060
• a: 11.6236 ± 0.0007 Å
• b: 8.0871 ± 0.0005 Å
• c: 12.4193 ± 0.0007 Å
• α: 90°
• β: 98.194 ± 0.003°
• γ: 90°
• Cell volume: 1155.51 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0316
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes