Information card for entry 1508645

Structure parameters

• Formula: C15 H26 O2
• Calculated formula: C15 H26 O2
• SMILES: O[C@@]1(C)[C@@]23[C@@H](CC(C)(C)[C@@H](O)[C@H]2C1)[C@H](C)CC3
• Title of publication: Trefolane A, a sesquiterpenoid with a new skeleton from cultures of the basidiomycete Tremella foliacea.
• Authors of publication: Ding, Jian-Hai; Feng, Tao; Li, Zheng-Hui; Yang, Xiao-Yan; Guo, Hua; Yin, Xia; Wang, Gang-Qiang; Liu, Ji-Kai
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4976 - 4978
• a: 8.2769 ± 0.0003 Å
• b: 12.3605 ± 0.0004 Å
• c: 13.4157 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1372.51 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0342
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No