Information card for entry 2215753

Structure parameters

• Common name: Demethylincisterol A3
• Chemical name: (3aS,5aR,6R,8aR)-3a-Hydroxy-5a-methyl-6-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen- 1-yl]-3a,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e]benzofuran-2-one
• Formula: C21 H32 O3
• Calculated formula: C21 H32 O3
• SMILES: O1C(=O)C=C2[C@]1(O)CC[C@]1([C@H]2CC[C@@H]1[C@@H](\C=C\[C@@H](C(C)C)C)C)C
• Title of publication: (3a<i>S</i>,5a<i>R</i>,6<i>R</i>,8a<i>R</i>)-3a-Hydroxy-5a-methyl-6-[(1<i>R</i>,2<i>E</i>,4<i>R</i>)-1,4,5-trimethyl-2-hexen-1-yl]-3a,4,5,5a,6,7,8,8a-octahydro-2<i>H</i>-cyclopenta[<i>e</i>]benzofuran-2-one
• Authors of publication: Wang, Wen-liang; Tao, Hong-wen; Sun, Wei; Gu, Qian-Qun; Zhu, Wei-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4196 - o4196
• a: 8.0506 ± 0.0009 Å
• b: 6.764 ± 0.0008 Å
• c: 18.858 ± 0.002 Å
• α: 90°
• β: 95.639 ± 0.002°
• γ: 90°
• Cell volume: 1021.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes