Crystallography Open Database

Information card for entry 4518789

Preview

Coordinates	4518789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl N O2
Calculated formula	C20 H18 Cl N O2
SMILES	Clc1c([C@@H](c2ncccc2)c2cc(OC)ccc2)cc(OC)cc1
Title of publication	Development of a Tunable Chiral Pyridine Ligand Unit for Enantioselective Iridium-Catalyzed C‒H Borylation
Authors of publication	Song, Peidong; Hu, Linlin; Yu, Tao; Jiao, Jiao; He, Yangqing; Xu, Liang; Li, Pengfei
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	12
Pages of publication	7339 - 7349
a	8.2846 ± 0.0005 Å
b	11.5452 ± 0.0007 Å
c	17.4901 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1672.88 ± 0.17 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0223
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.0535
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266959 (current)	2021-07-04	cif/ Updating files of 4518787, 4518788, 4518789, 4518790 Original log message: Adding full bibliography for 4518787--4518790.cif.	4518789.cif
266309	2021-06-10	cif/ Adding structures of 4518789 via cif-deposit CGI script.	4518789.cif