Information card for entry 4134396

Structure parameters

• Formula: C20 H33 B Cl0.74 I0.26 N O2
• Calculated formula: C20 H33 B Cl0.7435 I0.2565 N O2
• Title of publication: Ring-Expansion Induced 1,2-Metalate Rearrangements: Highly Diastereoselective Synthesis of Cyclobutyl Boronic Esters.
• Authors of publication: Hari, Durga Prasad; Abell, Joseph C.; Fasano, Valerio; Aggarwal, Varinder K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 12
• Pages of publication: 5515 - 5520
• a: 16.8872 ± 0.0012 Å
• b: 9.0985 ± 0.0006 Å
• c: 14.5635 ± 0.001 Å
• α: 90°
• β: 102.237 ± 0.001°
• γ: 90°
• Cell volume: 2186.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No