Information card for entry 4027575

Structure parameters

• Formula: C27 H32 O7
• Calculated formula: C27 H32 O7
• SMILES: C1(=O)[C@@H]2[C@H](C([C@H](CC(=O)OC)[C@]1([C@@H]1C(=C)C3=CC(=O)O[C@H]([C@@]3(CC1)C)c1cocc1)C)(C)C)O2
• Title of publication: Enantioselective Total Synthesis of the Mexicanolides: Khayasin, Proceranolide, and Mexicanolide
• Authors of publication: Jonathan M. Faber; Wilhelm A. Eger; Craig M. Williams
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8913 - 8921
• a: 10.6771 ± 0.0002 Å
• b: 10.6771 ± 0.0002 Å
• c: 21.568 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2458.76 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No