Crystallography Open Database

Information card for entry 4118027

Preview

Coordinates	4118027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N O
Calculated formula	C14 H17 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	5.6768 ± 0.0002 Å
b	9.5536 ± 0.0003 Å
c	21.6728 ± 0.0007 Å
α	90°
β	92.523 ± 0.002°
γ	90°
Cell volume	1174.26 ± 0.07 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	0.0326
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	4118027.cif
75172	2013-03-08	cif/ Adding structures of 4118027 via cif-deposit CGI script.	4118027.cif