Information card for entry 4021582

Structure parameters

• Formula: C31 H36 O8
• Calculated formula: C31 H36 O8
• SMILES: O1[C@]([C@H]2C(=O)c3ccccc3C3([C@H]2C1)OCC(CO3)(C)C)(C(=O)OCc1ccccc1)CC(=O)OC(C)(C)C.O1[C@@]([C@@H]2C(=O)c3ccccc3C3([C@@H]2C1)OCC(CO3)(C)C)(C(=O)OCc1ccccc1)CC(=O)OC(C)(C)C
• Title of publication: Studies on the Total Synthesis of Lactonamycin: Construction of Model ABCD Ring Systems
• Authors of publication: David A. Henderson; Philip N. Collier; Gregoire Pavé; Paula Rzepa; Andrew J. P. White; Jeremy N. Burrows; Anthony G. M. Barrett
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2434 - 2444
• a: 14.19 ± 0.007 Å
• b: 16.347 ± 0.007 Å
• c: 12.433 ± 0.008 Å
• α: 90°
• β: 93.14 ± 0.05°
• γ: 90°
• Cell volume: 2880 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1088
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2403
• Weighted residual factors for all reflections included in the refinement: 0.2681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No