Information card for entry 4033543

Structure parameters

• Formula: C42 H42 O8
• Calculated formula: C42 H42 O8
• SMILES: O1[C@@H]([C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1c1c(O)c(C(=O)C)c(O)cc1OCc1ccccc1)C
• Title of publication: The Structural Revision and Total Synthesis of Carambolaflavone A.
• Authors of publication: Wang, Yong; Liu, Miao; Liu, Lei; Xia, Jian-Hui; Du, Yu-Guo; Sun, Jian-Song
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 4111 - 4118
• a: 7.6561 ± 0.0004 Å
• b: 20.7843 ± 0.001 Å
• c: 22.6355 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3601.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0786
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No