Information card for entry 4033729

Structure parameters

• Formula: C22 H36 O4
• Calculated formula: C22 H36 O4
• SMILES: O([C@H]1[C@](O)(C)CCC(=CC=C(CCC=C(CC1)C)C)C(O)(C)C)C(=O)C
• Title of publication: Sarcomililate A, an Unusual Diterpenoid with Tricyclo[11.3.0.0^2,16]hexadecane Carbon Skeleton, and Its Potential Biogenetic Precursors from the Hainan Soft Coral Sarcophyton mililatensis.
• Authors of publication: Yang, Min; Li, Xiao-Lu; Wang, Jian-Rong; Lei, Xinxiang; Tang, Wei; Li, Xu-Wen; Sun, Han; Guo, Yue-Wei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2568 - 2576
• a: 9.5866 ± 0.0005 Å
• b: 24.3205 ± 0.0011 Å
• c: 9.5513 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2226.89 ± 0.18 ų
• Cell temperature: 205 K
• Ambient diffraction temperature: 205 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: 0.0428
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No