Information card for entry 1502865

Structure parameters

• Formula: C21 H27 Br O3 Si
• Calculated formula: C21 H27 Br O3 Si
• SMILES: C(=O)(c1ccc(cc1)Br)OC[C@@H]([C@H]([C@H](c1ccccc1)[Si](C)(C)C)C)O
• Title of publication: Benzyl and phenylthiomethyl silanes: a new class of bifunctional linchpins for type II anion relay chemistry (ARC).
• Authors of publication: Smith, 3rd, Amos B; Tong, Rongbiao
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1260 - 1263
• a: 9.4119 ± 0.0016 Å
• b: 9.3243 ± 0.0015 Å
• c: 12.776 ± 0.002 Å
• α: 90°
• β: 106.893 ± 0.004°
• γ: 90°
• Cell volume: 1072.8 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0401
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No