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Information card for entry 4516720
Preview
Coordinates | 4516720.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H23 Cl Cu N2 O3 |
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Calculated formula | C26 H23 Cl Cu N2 O3 |
SMILES | [Cu]12(Cl)(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)[n]1ccccc1c1[n]2cccc1.OC |
Title of publication | Highly Efficient Synthesis of Alkylboronate Esters via Cu(II)-Catalyzed Borylation of Unactivated Alkyl Bromides and Chlorides in Air |
Authors of publication | Bose, Shubhankar Kumar; Brand, Simon; Omoregie, Helen Oluwatola; Haehnel, Martin; Maier, Jonathan; Bringmann, Gerhard; Marder, Todd B. |
Journal of publication | ACS Catalysis |
Year of publication | 2016 |
Journal volume | 6 |
Journal issue | 12 |
Pages of publication | 8332 |
a | 13.278 ± 0.002 Å |
b | 17.113 ± 0.003 Å |
c | 20.133 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4574.7 ± 1.3 Å3 |
Cell temperature | 168 ± 2 K |
Ambient diffraction temperature | 168 ± 2 K |
Number of distinct elements | 6 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0307 |
Residual factor for significantly intense reflections | 0.0271 |
Weighted residual factors for significantly intense reflections | 0.0749 |
Weighted residual factors for all reflections included in the refinement | 0.0767 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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