Information card for entry 7217671

Structure parameters

• Formula: C27 H33 Br O4
• Calculated formula: C27 H33 Br O4
• SMILES: Brc1ccc(C(=O)OC/C=C([C@@H]2C[C@H]3C(=CC[C@H]4C(CCC[C@]34C)(C)C)C(=O)O2)\C)cc1
• Title of publication: Labdane-Type Diterpenoids from Croton laevigatus
• Authors of publication: Huang, Hong-Li; Qi, Feng-Ming; Yuan, Ji-Cheng; Zhao, Cai-Gui; Yang, Jing-Wei; Fang, Fu-Hu; Wu, Quan-xiang; Gao, Kun; Yuan, Cheng-Shan
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 11.718 ± 0.016 Å
• b: 8.241 ± 0.011 Å
• c: 13.602 ± 0.018 Å
• α: 90°
• β: 107.699 ± 0.013°
• γ: 90°
• Cell volume: 1251 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No