Information card for entry 4134552

Structure parameters

• Formula: C16 H20 O2
• Calculated formula: C16 H20 O2
• SMILES: O=C1C[C@]23[C@]4(C(=O)CCC[C@@]4(C)CC3)CCC2=C1
• Title of publication: Asymmetric Total Synthesis of (+)-Waihoensene.
• Authors of publication: Qu, Yongzheng; Wang, Zheyuan; Zhang, Zhongchao; Zhang, Wendou; Huang, Jun; Yang, Zhen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 7.3618 ± 0.0001 Å
• b: 12.5083 ± 0.0002 Å
• c: 27.8448 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2564.05 ± 0.07 ų
• Cell temperature: 108 ± 12 K
• Ambient diffraction temperature: 108 ± 12 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: 0.0453
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No