Information card for entry 4033900

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O=C1[C@@]2([C@H](CCC=C2CCC(=O)OC[C@H]1C)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: 9.0771 ± 0.0002 Å
• b: 10.5122 ± 0.0003 Å
• c: 14.57 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1390.27 ± 0.06 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303.38 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: 0.0385
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No