Information card for entry 7153576

Structure parameters

• Formula: C29 H32 O9
• Calculated formula: C29 H32 O9
• SMILES: O1C(=O)O[C@](C)(C#Cc2c(C)c(OC)c(OC)cc2OC)[C@@]1(C)C#Cc1c(C)c(OC)c(OC)cc1OC
• 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: 7.3517 ± 0.0019 Å
• b: 18.103 ± 0.005 Å
• c: 10.012 ± 0.003 Å
• α: 90°
• β: 96.47 ± 0.02°
• γ: 90°
• Cell volume: 1324 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1602
• Residual factor for significantly intense reflections: 0.1458
• Weighted residual factors for significantly intense reflections: 0.3562
• Weighted residual factors for all reflections included in the refinement: 0.3683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.412
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No