Information card for entry 1508839

Structure parameters

• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: O1[C@@]2(O[C@@H]3[C@@H](O)[C@@](O)(CC[C@@H]3C2=C)C)C(=O)CC1(C)C
• Title of publication: Pleurospiroketals A-E, Perhydrobenzannulated 5,5-Spiroketal Sesquiterpenes from the Edible Mushroom Pleurotus cornucopiae.
• Authors of publication: Wang, Shao-Juan; Bao, Li; Han, Jun-Jie; Wang, Quan-Xin; Yang, Xiao-Li; Wen, Hua-An; Guo, Liang-Dong; Li, Shao-Jie; Zhao, Feng; Liu, Hong-Wei
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 45 - 50
• a: 9.8904 ± 0.0001 Å
• b: 10.0215 ± 0.0001 Å
• c: 15.205 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1507.07 ± 0.03 ų
• Cell temperature: 155 K
• Ambient diffraction temperature: 155 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: 0.0331
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No