Information card for entry 4127649

Structure parameters

• Formula: C20 H29 B Br N O3
• Calculated formula: C20 H29 B Br N O3
• SMILES: Brc1cc(ccc1)[C@]1(C(=O)N(CC)CC)C[C@H]1B1OC(C(O1)(C)C)(C)C
• Title of publication: Chiral Bidentate Boryl Ligand Enabled Iridium-Catalyzed Enantioselective C(sp³)-H Borylation of Cyclopropanes.
• Authors of publication: Shi, Yongjia; Gao, Qian; Xu, Senmiao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 27
• Pages of publication: 10599 - 10604
• a: 10.6867 ± 0.0004 Å
• b: 6.8041 ± 0.0003 Å
• c: 28.1524 ± 0.0011 Å
• α: 90°
• β: 90.724 ± 0.001°
• γ: 90°
• Cell volume: 2046.89 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No