Information card for entry 4030051

Structure parameters

• Common name: ClPhSi(ON[Ph]O)
• Chemical name: 2,4,8,10-Tetra-tert-butyl-6-chloro-6,12-diphenyl- 1H-dibenzo[d,g][1,3,6,2]dioxazasilocine
• Formula: C40 H50 Cl N O2 Si
• Calculated formula: C40 H50 Cl N O2 Si
• SMILES: [Si]1(Cl)(Oc2c(N(c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)c1ccccc1)cc(cc2C(C)(C)C)C(C)(C)C)c1ccccc1
• Title of publication: Mechanism and selectivity of methyl and phenyl migrations in hypervalent silylated iminoquinones.
• Authors of publication: Shekar, Sukesh; Brown, Seth N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 24
• Pages of publication: 12047 - 12055
• a: 37.394 ± 0.002 Å
• b: 10.6766 ± 0.0006 Å
• c: 18.4173 ± 0.001 Å
• α: 90°
• β: 101.102 ± 0.0017°
• γ: 90°
• Cell volume: 7215.3 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No