Information card for entry 4025512

Structure parameters

• Formula: C52 H54 N4 O6 Si
• Calculated formula: C52 H54 N4 O6 Si
• SMILES: [Si](OC[C@H]1Cc2n(cnc2[C@@]2([C@H]1C(=O)N(C2=O)c1ccccc1)[C@H]1C(=O)N(C(=O)C1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(C)(C)C(C)(C)C.OC.[Si](OC[C@@H]1Cc2n(cnc2[C@]2([C@@H]1C(=O)N(C2=O)c1ccccc1)[C@@H]1C(=O)N(C(=O)C1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(C)(C)C(C)(C)C.OC
• 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: 10.3512 ± 0.0005 Å
• b: 13.8355 ± 0.0006 Å
• c: 32.124 ± 0.0016 Å
• α: 90°
• β: 97.07 ± 0.004°
• γ: 90°
• Cell volume: 4565.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No