Information card for entry 7153575

Structure parameters

• Formula: C28 H38 O8
• Calculated formula: C28 H38 O8
• SMILES: c1(c(cc(c(c1C)OC)OC)OC)[C@@H](CC(=O)C)[C@H](c1c(cc(c(c1C)OC)OC)OC)CC(=O)C
• Title of publication: Ethynylbenzenoid metabolites of Antrodia camphorata: synthesis and inhibition of TNF expression.
• Authors of publication: Buccini, Marco; Punch, Kathryn A.; Kaskow, Belinda; Flematti, Gavin R.; Skelton, Brian W.; Abraham, Lawrence J.; Piggott, Matthew J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1100 - 1113
• a: 9.569 ± 0.0002 Å
• b: 8.0724 ± 0.0002 Å
• c: 17.2904 ± 0.0003 Å
• α: 90°
• β: 96.872 ± 0.002°
• γ: 90°
• Cell volume: 1326 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No