Information card for entry 7220549

Structure parameters

• Common name: 12-hydroxydehydrobotrydienol
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: OC[C@@]1(c2c(c(ccc2[C@](CO)(C1)C)C)CO)C
• Title of publication: 4,5-seco-Probotryenols A‒C, a new type of sesquiterpenoids from Stachybotrys bisbyi
• Authors of publication: Bao, Yan-Ru; Chen, Guo-Dong; Gao, Hao; He, Rong-Rong; Wu, Yue-Hua; Li, Xiao-Xia; Hu, Dan; Wang, Chuan-Xi; Liu, Xing-Zhong; Li, Yan; Yao, Xin-Sheng
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 57
• Pages of publication: 46252
• a: 9.13361 ± 0.00013 Å
• b: 10.68806 ± 0.00014 Å
• c: 13.75024 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1342.31 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0301
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No