Information card for entry 2021093

Structure parameters

• Chemical name: (4a<i>R</i>,4 b<i>R</i>,7<i>R</i>,10<i>aS</i>)-4 b,7-Dihydroxy-7-isopropyl-1,1-dimethyl-9-oxododecahydrobenzo[<i>a</i>]azulene-4a(2<i>H</i>)-carboxylic acid
• Formula: C20 H32 O5
• Calculated formula: C20 H32 O5
• SMILES: O[C@@]12[C@]3(C(=O)O)[C@@H](C[C@H]1C(=O)C[C@](O)(CC2)C(C)C)C(CCC3)(C)C
• Title of publication: Isolation, evaluation of bioactivity and structure determination of amethinol A, a prototypic amethane diterpene from <i>Isodon amethystoides</i> bearing a six/five/seven-membered carbon-ring system
• Authors of publication: Zhao, Chen-Liang; Sarwar, Md. Shahid; Ye, Jiang-Hai; Ku, Chuen Fai; Li, Wan-Fei; Luo, Guo-Yong; Zhang, Jing-Jie; Xu, Jun; Huang, Zhao-Feng; Tsang, Siu Wai; Pan, Lu-Tai; Zhang, Hong-Jie
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 635 - 640
• a: 6.4641 ± 0.0002 Å
• b: 11.6518 ± 0.0004 Å
• c: 25.4249 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1914.96 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 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: 0.0279
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes