Information card for entry 7248731

Structure parameters

• Chemical name: Frajunolide I
• Formula: C28 H35 Cl O12
• Calculated formula: C28 H35 Cl O12
• SMILES: Cl[C@H]1C(=C)/C=C/[C@H](OC(=O)C)[C@@]2([C@@H]([C@H](OC(=O)C)[C@@]3(O)[C@H]1OC(=O)[C@@H]3C)[C@]1(OC1)C[C@H](OC(=O)C)[C@@H]2OC(=O)C)C
• Title of publication: Chlorine-containing polyacetoxybriarane diterpenoids from the octocoral Junceella fragilis
• Authors of publication: Do, Hai Nhat; Chen, Yu-Ta; Chien, Su-Ying; Chen, You-Ying; Zhang, Mingzi M.; Tsou, Lun Kelvin; Chen, Jih-Jung; Wen, Zhi-Hong; Lo, Yi-Hao; Zheng, Li-Guo; Sung, Ping-Jyun
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 17195 - 17201
• a: 22.8317 ± 0.0003 Å
• b: 22.8317 ± 0.0003 Å
• c: 10.2937 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4647.06 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No