Information card for entry 7246558

Structure parameters

• Chemical name: sinulariaone
• Formula: C20 H32 O2
• Calculated formula: C20 H32 O2
• SMILES: O1[C@@H]2CC/C(=C/CC[C@@H](/C=C(\CC[C@@]12C)C(C)C)C(=O)C)C
• Title of publication: Sinulariaone A: a novel diterpenoid with a 13-membered carbocyclic skeleton from an octocoral Sinularia species
• Authors of publication: Tseng, Hsuan-Jung; Kuo, Liang-Mou; Tsai, Yu-Chi; Hu, Hao-Chun; Chen, Po-Jen; Chien, Su-Ying; Sheu, Jyh-Horng; Sung, Ping-Jyun
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 10408 - 10413
• a: 9.0173 ± 0.0003 Å
• b: 10.8659 ± 0.0003 Å
• c: 18.6542 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1827.76 ± 0.1 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: 0.068
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No