Information card for entry 4129703

Structure parameters

• Formula: C26 H26 B N3 O S
• Calculated formula: C26 H26 B N3 O S
• SMILES: s1c2c(CN([C@@H](Cc3ccc(OC)cc3)B3Nc4c5c(N3)cccc5ccc4)CC2)cc1
• Title of publication: Asymmetric Synthesis of α-Aminoboronic Acid Derivatives by Copper-Catalyzed Enantioselective Hydroamination.
• Authors of publication: Nishikawa, Daiki; Hirano, Koji; Miura, Masahiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 50
• Pages of publication: 15620 - 15623
• a: 8.0634 ± 0.0007 Å
• b: 12.7239 ± 0.0012 Å
• c: 22.679 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2326.8 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No