Information card for entry 2203168

Structure parameters

• Common name: 6-Hydroxymexicanolide
• Chemical name: 4-(3-Furyl)-1,4,4a,5,6,6a,7,8α,9,10,11α,12-dodecahydro-4a,7,9,9- tetramethyl-2,10,13-trioxo-7,11-methano-2H-cycloocta[f][2]benzopyran-8- hydroxyl acetic acid methyl ester
• Formula: C27 H32 O8
• Calculated formula: C27 H32 O8
• SMILES: O=C1[C@]2([C@H](C(C(=O)[C@@H]1CC1=C3[C@@](CC[C@H]21)([C@@H](OC(=O)C3)c1ccoc1)C)(C)C)[C@@H](O)C(=O)OC)C
• Title of publication: 6-Hydroxymexicanolide
• Authors of publication: Kan Chantrapromma; Nisakorn Saewan; Hoong-Kun Fun; Suchada Chantrapromma; Azhar Abdul Rahman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o312 - o314
• a: 10.6293 ± 0.0006 Å
• b: 10.7405 ± 0.0006 Å
• c: 21.4937 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2453.8 ± 0.2 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: 0.065
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes