Crystallography Open Database

Information card for entry 4108958

Preview

Coordinates	4108958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 F N O2
Calculated formula	C13 H17 F N O2
Title of publication	Autocatalysis in Lithium Diisopropylamide-Mediated Ortholithiations
Authors of publication	Kanwal J. Singh; Alexander C. Hoepker; David B. Collum
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	18008 - 18017
a	10.7977 ± 0.0004 Å
b	11.3149 ± 0.0005 Å
c	11.9339 ± 0.0005 Å
α	90°
β	116.223 ± 0.001°
γ	90°
Cell volume	1307.96 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178835 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89.	4108958.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108958.cif
57462	2012-05-18	cif/ Adding structures of 4108958 via cif-deposit CGI script.	4108958.cif