Information card for entry 4033060

Structure parameters

• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• SMILES: O1C(=O)[C@]23CCCC([C@@H]2CCC(=C)[C@@H]3C1)(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: 6.1762 ± 0.0004 Å
• b: 15.9914 ± 0.0007 Å
• c: 7.1677 ± 0.0004 Å
• α: 90°
• β: 114.107 ± 0.007°
• γ: 90°
• Cell volume: 646.18 ± 0.07 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: 0.0591
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No