Information card for entry 4104437

Structure parameters

• Formula: C11 H20 O3
• Calculated formula: C11 H20 O3
• SMILES: O=C(O)[C@]1([C@H](O)[C@@H](CC1)C)CC(C)C.O=C(O)[C@@]1([C@@H](O)[C@H](CC1)C)CC(C)C
• Title of publication: Selective Reductions of Cyclic 1,3-Diesters Using SmI2 and H2O
• Authors of publication: Giuditta Guazzelli; Sara De Grazia; Karl D. Collins; Hiroshi Matsubara; Malcolm Spain; David J. Procter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7214 - 7215
• a: 14.141 ± 0.004 Å
• b: 14.141 ± 0.004 Å
• c: 11.289 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2257.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No