Information card for entry 4030545

Structure parameters

• Formula: C21 H28 O Si
• Calculated formula: C21 H28 O Si
• SMILES: [Si]([C@]1(O)[C@@H](CC=C1)c1cc2ccccc2cc1)(CC)(CC)CC.[Si]([C@@]1(O)[C@H](CC=C1)c1cc2ccccc2cc1)(CC)(CC)CC
• Title of publication: Stereoconvergent [1,2]- and [1,4]-Wittig Rearrangements of 2-Silyl-6-aryl-5,6-dihydropyrans: A Tale of Steric vs Electronic Regiocontrol of Divergent Pathways.
• Authors of publication: Mori-Quiroz, Luis M; Maleczka, Jr, Robert E
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 1163
• a: 9.9503 ± 0.0001 Å
• b: 8.1458 ± 0.0001 Å
• c: 22.6084 ± 0.0003 Å
• α: 90°
• β: 92.043 ± 0.001°
• γ: 90°
• Cell volume: 1831.32 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.01 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No