Information card for entry 4033058

Structure parameters

• Formula: C25 H36 O6
• Calculated formula: C25 H36 O6
• SMILES: O=C1OC[C@@H]2[C@@]31CCCC([C@H]3CC[C@H]2COC(=O)[C@]12OC(=O)[C@](CC1)(C2(C)C)C)(C)C
• Title of publication: Total Synthesis of (+)-Antrocin and Its Diastereomer and Clarification of the Absolute Stereochemistry of (-)-Antrocin.
• Authors of publication: Huang, Sheng-Han; Liang, Kai-Hsiang; Lu, Jia-Syun; Chang, Wei-Sheng; Su, Ming-Der; Yang, Te-Fang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9576 - 9584
• a: 6.1751 ± 0.0006 Å
• b: 13.4968 ± 0.0011 Å
• c: 13.5761 ± 0.0007 Å
• α: 90°
• β: 90.834 ± 0.007°
• γ: 90°
• Cell volume: 1131.37 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No