Information card for entry 7246557

Structure parameters

• Chemical name: Chlorofurancembranoid B
• Formula: C20 H35 Cl O4
• Calculated formula: C20 H35 Cl O4
• SMILES: Cl[C@H]1CC[C@@](O)([C@H](O)/C=C(\CC[C@@](O)([C@H]2O[C@@]1(CC2)C)C)C(C)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: 10.1046 ± 0.0004 Å
• b: 10.418 ± 0.0003 Å
• c: 10.9661 ± 0.0004 Å
• α: 97.31 ± 0.0013°
• β: 99.4725 ± 0.0013°
• γ: 107.454 ± 0.0012°
• Cell volume: 1066.93 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No