Information card for entry 4030546

Structure parameters

• Formula: C21 H24 N2 O6 Si
• Calculated formula: C21 H24 N2 O6 Si
• SMILES: [Si]([C@]1(OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)[C@@H](CCC1)c1ccccc1)(C)(C)C
• 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: 6.6788 ± 0.0004 Å
• b: 9.7813 ± 0.0006 Å
• c: 33.0675 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2160.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1006
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No