Information card for entry 1546604

Structure parameters

• Formula: C25 H40 O2
• Calculated formula: C25 H40 O2
• SMILES: O1[C@@H]2CCC(=C)[C@H]3C[C@@]4([C@@H](C[C@@H]3[C@]3(O[C@@H]3CC[C@@]12C)C)[C@H](CC4)C(C)C)C
• Title of publication: (+)-Thalianatriene and (-)-Retigeranin B Catalyzed by Sesterterpene Synthases from Arabidopsis thaliana.
• Authors of publication: Shao, Jie; Chen, Qing-Wen; Lv, Hua-Jun; He, Juan; Liu, Zhi-Feng; Lu, Yan-Na; Liu, Hai-Li; Wang, Guo-Dong; Wang, Yong
• Journal of publication: Organic letters
• Year of publication: 2017
• a: 10.0327 ± 0.0002 Å
• b: 8.5099 ± 0.0002 Å
• c: 13.3176 ± 0.0003 Å
• α: 90°
• β: 98.664 ± 0.001°
• γ: 90°
• Cell volume: 1124.05 ± 0.04 ų
• Cell temperature: 205 K
• Ambient diffraction temperature: 205 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No