Information card for entry 4037318

Structure parameters

• Formula: C15 H24 O4
• Calculated formula: C15 H24 O4
• SMILES: [C@]12(C=C(C(=O)C1)C)[C@@H]([C@@H]([C@H](C[C@H]2C)O)C(C)(C)O)O
• Title of publication: Bioactive Sesquiterpenes from the Edible Mushroom Flammulina velutipes and Their Biosynthetic Pathway Confirmed by Genome Analysis and Chemical Evidence.
• Authors of publication: Tao, Qiaoqiao; Ma, Ke; Yang, Yanlong; Wang, Kai; Chen, Baosong; Huang, Ying; Han, Junjie; Bao, Li; Liu, Xiao-Bin; Yang, Zhuliang; Yin, Wen-Bing; Liu, Hongwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 9867 - 9877
• a: 7.0162 ± 0.0004 Å
• b: 9.8847 ± 0.0006 Å
• c: 20.6163 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1429.8 ± 0.15 ų
• Cell temperature: 108 K
• Ambient diffraction temperature: 108 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: 0.0416
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No