Information card for entry 4111592

Structure parameters

• Formula: C17 H26 O7
• Calculated formula: C17 H26 O7
• SMILES: C1(=O)O[C@]2(CC[C@@H]3[C@H](CC[C@H](C(C)(C)O3)OC(=O)C)O[C@@H]2CO1)C
• Title of publication: Biomimetic Synthesis of trans,syn,trans-Fused Polyoxepanes: Remarkable Substituent Effects on the endo-Regioselective Oxacyclization of Polyepoxides
• Authors of publication: Jason C. Valentine; Frank E. McDonald; Wade A. Neiwert; Kenneth I. Hardcastle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4586 - 4587
• a: 10.0172 ± 0.0012 Å
• b: 11.2383 ± 0.0014 Å
• c: 15.6235 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1758.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1061
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2214
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No