Information card for entry 1514223

Structure parameters

• Formula: C20 H24 O2
• Calculated formula: C20 H24 O2
• SMILES: O=C1C2[C@H]3[C@@H]([C@@H](C(=C)C)CCC3=C)C=C(C(=O)C=2C[C@H]1C)C
• Title of publication: One-step semisynthesis method of spirocurcasone and pyracurcasone from curcusones a and B.
• Authors of publication: Li, Xu-Yang; Yang, Yuan-Feng; Peng, Xing-Rong; Li, Ming-Ming; Li, Liang-Qun; Deng, Xu; Qin, Hong-Bo; Liu, Jie-Qing; Qiu, Ming-Hua
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 2196 - 2199
• a: 10.1035 ± 0.0004 Å
• b: 10.4542 ± 0.0005 Å
• c: 15.8794 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.25 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0428
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No