Information card for entry 1563592

Structure parameters

• Formula: C39 H50 O7
• Calculated formula: C39 H50 O7
• SMILES: o1c2C[C@]3([C@H](C(c2cc1c1ccccc1)(C)C)C[C@@H](O)[C@@]1([C@@H]3C=C[C@]23[C@]1(CC[C@H]2[C@@]1(O)C(=O)O[C@H](C1)/C=C(CO)\C)C3)C)C.OC
• Title of publication: Discovery of Four Modified Classes of Triterpenoids Delineated a Metabolic Cascade: Compound Characterization and Biomimetic Synthesis
• Authors of publication: Zhou, Bin; Gao, Xinhua; Zhang, Minmin; Zheng, Chengyu; Liu, Hongchun; Yue, Jian-Min
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.349 ± 0.0002 Å
• b: 43.8716 ± 0.0009 Å
• c: 7.7286 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3508.99 ± 0.13 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.02 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: 0.0416
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No