Crystallography Open Database

Information card for entry 4513973

Preview

Coordinates	4513973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 N O
Calculated formula	C23 H19 N O
SMILES	n1cccc2cccc(c12)[C@@H](c1ccc(OC)cc1)c1ccccc1
Title of publication	Rh(I)/NHC*-Catalyzed Site- and Enantioselective Functionalization of C(sp3)‒H Bonds Toward Chiral Triarylmethanes
Authors of publication	Kim, Ju Hyun; Greßies, Steffen; Boultadakis-Arapinis, Mélissa; Daniliuc, Constantin; Glorius, Frank
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	11
Pages of publication	7652
a	5.7336 ± 0.0001 Å
b	16.8181 ± 0.0005 Å
c	17.4381 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1681.53 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
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	0.0836
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
188904 (current)	2016-12-05	cif/ Updating files of 4513972, 4513973 Original log message: Adding full bibliography for 4513972--4513973.cif.	4513973.cif
187303	2016-10-13	cif/ Adding structures of 4513972, 4513973 via cif-deposit CGI script.	4513973.cif