Information card for entry 4111591

Structure parameters

• Formula: C12 H26 O4 Si
• Calculated formula: C12 H26 O4 Si
• SMILES: [Si]([C@]1([C@@H](CO)OC([C@@H](CC1)O)(C)C)O)(C)(C)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: 20.1923 ± 0.0004 Å
• b: 20.1923 ± 0.0004 Å
• c: 6.9288 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2446.58 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No