Information card for entry 1563591

Structure parameters

• Formula: C38 H48 O5
• Calculated formula: C38 H48 O5
• SMILES: O[C@@H]1C[C@H]2C(C(=CC[C@@]2([C@@H]2[C@@]1([C@@]13[C@@](C=C2)([C@@H](CC1)[C@H]1C(=O)O[C@H]([C@@H]1O)/C=C(/CO)C)C3)C)C)/C=C/c1ccccc1)(C)C
• 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: 46.6254 ± 0.0009 Å
• b: 6.7239 ± 0.0001 Å
• c: 10.3609 ± 0.0002 Å
• α: 90°
• β: 96.127 ± 0.001°
• γ: 90°
• Cell volume: 3229.63 ± 0.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.98 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No