Information card for entry 4033901

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O[C@@H]1CC[C@@H]([C@]2([C@@H]3C(=O)C=C[C@]12OC[C@H]3C)C)C
• Title of publication: Uncommon Polyoxygenated Sesquiterpenoids from South China Sea Soft Coral Lemnalia flava.
• Authors of publication: Wu, Qihao; Ye, Fei; Li, Xiao-Lu; Liang, Lin-Fu; Sun, Jiadong; Sun, Han; Guo, Yue-Wei; Wang, Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3083 - 3092
• a: 13.5577 ± 0.0005 Å
• b: 14.5611 ± 0.0005 Å
• c: 6.8904 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1360.27 ± 0.08 ų
• Cell temperature: 304 ± 2 K
• Ambient diffraction temperature: 303.95 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No