Information card for entry 4131317

Structure parameters

• Formula: C25 H31 N O4 Si
• Calculated formula: C25 H31 N O4 Si
• SMILES: [C@H]1([C@H](CCCC1)C(=C)[Si](C)(C)C)[C@H](c1ccccc1)OC(=O)c1ccc(cc1)N(=O)=O.[C@@H]1([C@@H](CCCC1)C(=C)[Si](C)(C)C)[C@@H](c1ccccc1)OC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Type II Anion Relay Chemistry: Conformational Constraints To Achieve Effective [1,5]-Vinyl Brook Rearrangements.
• Authors of publication: Liu, Qi; Chen, Yu; Zhang, Xiao; Houk, K. N.; Liang, Yong; Smith, 3rd, Amos B
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 25
• Pages of publication: 8710 - 8717
• a: 7.309 ± 0.0005 Å
• b: 15.1112 ± 0.0011 Å
• c: 21.9523 ± 0.0016 Å
• α: 90°
• β: 90.131 ± 0.003°
• γ: 90°
• Cell volume: 2424.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0316
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No