Information card for entry 1562680

Structure parameters

• Chemical name: (4-bromo-2,5-dimethoxyphenyl)(5-(4-(trimethylsilyl)-1H- 1,2,3-triazol-1-yl)benzo[d][1,3]dioxol-4-yl)methanol
• Formula: C21 H24 Br N3 O5 Si
• Calculated formula: C21 H24 Br N3 O5 Si
• SMILES: Brc1c(OC)cc(C(O)c2c(n3cc([Si](C)(C)C)nn3)ccc3OCOc23)c(OC)c1
• Title of publication: Directed Regioselective ortho,ortho’-Magnesiations of Aromatics and Heterocycles using sBu2Mg in Toluene
• Authors of publication: Hess, Andreas; Prohaska, Jan Philip; Doerrich, Sabrina Bettina; Trauner, Florian; Lutter, Ferdinand Hermann; Lemaire, Sébastien; Wagschal, Simon; Karaghiosoff, Konstantin; Knochel, Paul
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.0355 ± 0.0004 Å
• b: 11.4221 ± 0.0006 Å
• c: 13.059 ± 0.0005 Å
• α: 105.984 ± 0.004°
• β: 104.098 ± 0.004°
• γ: 96.492 ± 0.004°
• Cell volume: 1096.49 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No