Information card for entry 4118246

Structure parameters

• Formula: C18 H27 B Cl N O5
• Calculated formula: C18 H27 B Cl N O5
• SMILES: Clc1cc(NC(=O)OC(C)(C)C)c(B2OC(C(O2)(C)C)(C)C)cc1OC
• Title of publication: Outer-Sphere Direction in Iridium C-H Borylation
• Authors of publication: Philipp C. Roosen; Venkata A. Kallepalli; Buddhadeb Chattopadhyay; Daniel A. Singleton; Robert E. Maleczka; Milton R. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11350 - 11353
• a: 10.4339 ± 0.0001 Å
• b: 10.3572 ± 0.0002 Å
• c: 18.9283 ± 0.0003 Å
• α: 90°
• β: 90.16 ± 0.001°
• γ: 90°
• Cell volume: 2045.5 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No