Information card for entry 4025511

Structure parameters

• Formula: C45 H53 N3 O4 Si
• Calculated formula: C45 H53 N3 O4 Si
• SMILES: [Si](OC[C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2c2ncn(c2C1)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)(C)(C)C(C)(C)C.C(C)OCC
• Title of publication: Thermal 1,3-Trityl Migrations in Diels-Alder Domino Reactions of 1-Trityl-4-vinyl-1H-imidazoles
• Authors of publication: Lynsey J. Cotterill; Ross W. Harrington; William Clegg; Michael J. Hall
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4604 - 4607
• a: 14.6807 ± 0.0003 Å
• b: 9.972 ± 0.00013 Å
• c: 15.8925 ± 0.0004 Å
• α: 90°
• β: 113.381 ± 0.003°
• γ: 90°
• Cell volume: 2135.55 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No