Information card for entry 1544951

Structure parameters

• Formula: C16 H22 O3
• Calculated formula: C16 H22 O3
• SMILES: O[C@H]1C[C@](O)([C@H](O)C(=C1)C#CC(=C)C)CC=C(C)C
• Title of publication: Dimericbiscognienyne A: A Meroterpenoid Dimer from Biscogniauxia sp. with New Skeleton and Its Activity.
• Authors of publication: Zhao, Huan; Chen, Guo-Dong; Zou, Jian; He, Rong-Rong; Qin, Sheng-Ying; Hu, Dan; Li, Guo-Qiang; Guo, Liang-Dong; Yao, Xin-Sheng; Gao, Hao
• Journal of publication: Organic letters
• Year of publication: 2016
• a: 14.6149 ± 0.0003 Å
• b: 14.6149 ± 0.0003 Å
• c: 6.24615 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1155.41 ± 0.04 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No