Information card for entry 1560946

Structure parameters

• Formula: C35 H40 O10
• Calculated formula: C35 H40 O10
• SMILES: O1[C@@]23[C@@](C)([C@@H](OC(=O)C)[C@H](OC(=O)C)C[C@H]3C)[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@H]([C@H]2OC(=O)/C=C/c2ccccc2)C1(C)C
• Title of publication: Dihydro-β-agarofuran-Type Sesquiterpenoids from the Seeds of <i>Celastrus virens</i> and Their Multidrug Resistance Reversal Activity against the KB/VCR Cell Line.
• Authors of publication: Mu, Hongyan; Tang, Shuai; Zuo, Quan; Huang, Min; Zhao, Weimin
• Journal of publication: Journal of natural products
• Year of publication: 2021
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 588 - 600
• a: 11.3224 ± 0.0005 Å
• b: 17.2445 ± 0.0008 Å
• c: 17.924 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3499.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No