Crystallography Open Database

Information card for entry 4516720

Preview

Coordinates	4516720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 Cl Cu N2 O3
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 F_obs	No

Version history

Revision	Date	Message	Files
239487 (current)	2019-11-24	cif/ Adding structures of 4516720, 4516721, 4516722, 4516723, 4516724, 4516725 via cif-deposit CGI script.	4516720.cif