Crystallography Open Database

Information card for entry 4117976

Preview

Structure parameters

Formula	C20 H18 F3 N O
Calculated formula	C20 H18 F3 N O
Title of publication	Enantioselective Copper-Catalyzed Reductive Coupling of Alkenylazaarenes with Ketones
Authors of publication	Aakarsh Saxena; Bonnie Choi; Hon Wai Lam
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8428 - 8431
a	24.3724 ± 0.0003 Å
b	5.7222 ± 0.0001 Å
c	24.8875 ± 0.0004 Å
α	90°
β	104.722 ± 0.002°
γ	90°
Cell volume	3356.96 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117976.cif
178950	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117976.cif
75119	2013-03-07	cif/ Adding structures of 4117976 via cif-deposit CGI script.	4117976.cif