Information card for entry 4021583

Structure parameters

• Formula: C52 H72 O15
• Calculated formula: C52 H72 O15
• SMILES: C1(C2(c3ccccc3c3c(c(c(c(c13)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC(CO2)(C)C)COC(=C\C(=O)OC(C)(C)C)/C(=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: 19.1965 ± 0.0008 Å
• b: 19.6566 ± 0.0008 Å
• c: 28.9209 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10913 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.2116
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.453
• Diffraction radiation wavelength: 1.54248 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No