Crystallography Open Database

Information card for entry 4518788

Preview

Coordinates	4518788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 B N O2
Calculated formula	C24 H26 B N O2
SMILES	O1C(C(O[B]21[n]1c(C(c3ccccc3)c3c2cccc3)cccc1)(C)C)(C)C
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	7.791 ± 0.002 Å
b	10.316 ± 0.003 Å
c	13.717 ± 0.004 Å
α	72.903 ± 0.004°
β	78.602 ± 0.004°
γ	70.427 ± 0.004°
Cell volume	986.8 ± 0.5 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1083
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.1753
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
266959 (current)	2021-07-04	cif/ Updating files of 4518787, 4518788, 4518789, 4518790 Original log message: Adding full bibliography for 4518787--4518790.cif.	4518788.cif
266308	2021-06-10	cif/ Adding structures of 4518788 via cif-deposit CGI script.	4518788.cif