Information card for entry 4106816

Structure parameters

• Formula: C20 H27 N O3 Si
• Calculated formula: C20 H27 N O3 Si
• SMILES: [Si](O[C@@H]1[C@H]2[C@H](C(=O)N(C2=O)c2ccccc2)CC=C1)(C)(C)C(C)(C)C.[Si](O[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)c2ccccc2)CC=C1)(C)(C)C(C)(C)C
• Title of publication: Molecular Complexity via C-H Activation: A Dehydrogenative Diels-Alder Reaction
• Authors of publication: Erik M. Stang; M. Christina White
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14892 - 14895
• a: 16.0358 ± 0.0008 Å
• b: 8.2776 ± 0.0005 Å
• c: 15.5407 ± 0.0009 Å
• α: 90°
• β: 107.358 ± 0.003°
• γ: 90°
• Cell volume: 1968.9 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No