Crystallography Open Database

Information card for entry 7112229

Preview

Coordinates	7112229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 F3 N O2 S
Calculated formula	C18 H14 F3 N O2 S
SMILES	S(=O)(=O)(n1c(c2ccccc2)cc(c1)C(F)(F)F)c1ccc(cc1)C
Title of publication	Pyrroles versus cyclic nitrones: catalyst-controlled divergent cyclization of N-(2-perfluoroalkyl-3-alkynyl) hydroxylamines
Authors of publication	Qin Zeng; Li Zhang; Jieru Yang; Bing Xu; Yuanjing Xiao; Junliang Zhang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4203
a	11.455 ± 0.002 Å
b	11.918 ± 0.002 Å
c	14.701 ± 0.003 Å
α	111.716 ± 0.006°
β	100.424 ± 0.006°
γ	107.197 ± 0.006°
Cell volume	1683.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.162
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112229.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112229.cif
108409	2014-04-01	cif/ Adding structures of 7112227, 7112228, 7112229 via cif-deposit CGI script.	7112229.cif