Information card for entry 7112350

Structure parameters

• Formula: C25 H37 Br N2 O6 Si
• Calculated formula: C25 H37 Br N2 O6 Si
• SMILES: Brc1c(cc(cc1)N1[C@H]([C@@H]2CCCO[C@@]32[C@]1(CCC3)O[Si](C)(C)C(C)(C)C)C(=O)OCC)N(=O)=O.Brc1c(cc(cc1)N1[C@@H]([C@H]2CCCO[C@]32[C@@]1(CCC3)O[Si](C)(C)C(C)(C)C)C(=O)OCC)N(=O)=O
• Title of publication: Catalytic intermolecular carbon electrophile induced semipinacol rearrangement.
• Authors of publication: Zhang, Qing-Wei; Zhang, Xiao-Bo; Li, Bao-Sheng; Xiang, Kai; Zhang, Fu-Min; Wang, Shao-Hua; Tu, Yong-Qiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 16
• Pages of publication: 1648 - 1650
• a: 8.055 ± 0.009 Å
• b: 17.91 ± 0.02 Å
• c: 20.02 ± 0.02 Å
• α: 75.487 ± 0.011°
• β: 79.846 ± 0.012°
• γ: 81.246 ± 0.011°
• Cell volume: 2734 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1507
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108856
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No