Information card for entry 4026534

Structure parameters

• Formula: C27 H40 O3
• Calculated formula: C27 H40 O3
• SMILES: O1[C@H]2C[C@H]3[C@@](CC[C@H]4C(CCC[C@]34C)(C)C)(C3=CCC(=C([C@@]23C)C1)C(=O)OCC)C
• Title of publication: Synthesis of the Scalarane Sesterterpenoid 16-deacetoxy-12-epi-scalarafuranacetate
• Authors of publication: Xi-Bo Chen; Qian-Jia Yuan; Jing Wang; Si-Kai Hua; Jiangmeng Ren; Bu-Bing Zeng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7216 - 7221
• a: 7.4468 ± 0.0005 Å
• b: 11.144 ± 0.0007 Å
• c: 27.7567 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2303.4 ± 0.3 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: 0.0433
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No