Information card for entry 7220548

Structure parameters

• Common name: 4, 5-seco-probotryenol A
• Formula: C15 H28 O3
• Calculated formula: C15 H28 O3
• SMILES: O[C@H]1C[C@@H]([C@@H](CCO)C)C2=CC(C[C@]12C)(C)C.O
• 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: 6.30805 ± 0.00013 Å
• b: 14.8331 ± 0.0003 Å
• c: 16.7092 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1563.45 ± 0.05 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0297
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No