Information card for entry 4023937

Structure parameters

• Formula: C18 H32 O5
• Calculated formula: C18 H32 O5
• SMILES: C(=O)(C[C@H]1C([C@H]([C@@H]([C@H]([C@H](C=C)C)O)C)OC(C)(C)O1)(C)C)OC
• Title of publication: Total Synthesis of Epothilones B and D: Stannane Equivalents for β-Keto Ester Dianions
• Authors of publication: Gary E. Keck; Robert L. Giles; Victor J. Cee; Carrie A. Wager; Tao Yu; Matthew B. Kraft
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9675 - 9691
• a: 10.6239 ± 0.001 Å
• b: 7.828 ± 0.0004 Å
• c: 11.6847 ± 0.001 Å
• α: 90°
• β: 97.956 ± 0.003°
• γ: 90°
• Cell volume: 962.39 ± 0.13 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.1094
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No