Crystallography Open Database

Information card for entry 4118028

Preview

Coordinates	4118028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 N O
Calculated formula	C20 H23 N O
Title of publication	Catalytic Asymmetric Synthesis of Secondary Nitriles via Stereoconvergent Negishi Arylations and Alkenylations of Racemic α-Bromonitriles
Authors of publication	Junwon Choi; Gregory C. Fu
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	9102 - 9105
a	14.4823 ± 0.0005 Å
b	32.2596 ± 0.001 Å
c	14.5199 ± 0.0005 Å
α	90°
β	104.76 ± 0.002°
γ	90°
Cell volume	6559.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
178951 (current)	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 4/11/80.	4118028.cif
75173	2013-03-08	cif/ Adding structures of 4118028 via cif-deposit CGI script.	4118028.cif