Information card for entry 4103885

Structure parameters

• Formula: C29 H37 N O3 Si
• Calculated formula: C29 H37 N O3 Si
• SMILES: [C@@H]1([C@@H]([C@@H](C(=C[C@@H]1c1ccccc1)C[Si](C)(C)C)C)C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
• Title of publication: Diels-Alder Exo Selectivity in Terminal-Substituted Dienes and Dienophiles: Experimental Discoveries and Computational Explanations
• Authors of publication: Yu-hong Lam; Paul Ha-Yeon Cheong; José M. Blasco Mata; Steven J. Stanway; Véronique Gouverneur; K. N. Houk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 1947 - 1957
• a: 6.3906 ± 0.0002 Å
• b: 10.7093 ± 0.0002 Å
• c: 39.9227 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2732.26 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No