Crystallography Open Database

Information card for entry 7116664

Preview

Coordinates	7116664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O2 S
Calculated formula	C16 H17 N O2 S
SMILES	c1(ccccc1)c1ncc(/C=C/C(=O)OCCCC)s1
Title of publication	Diversified syntheses of multifunctionalized thiazole derivatives via regioselective and programmed C-H activation
Authors of publication	Xiang-Wei Liu; Jiang-Ling Shi; Jiang-Bo Wei; Chao Yang; Jia-Xuan Yan; Kun Peng; Le Dai; Chen-Guang Li; Bi-Qin Wang; Zhang-Jie Shi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	4599
a	14.3451 ± 0.0014 Å
b	5.6024 ± 0.0004 Å
c	19.171 ± 0.002 Å
α	90°
β	110.01 ± 0.011°
γ	90°
Cell volume	1447.7 ± 0.3 Å³
Cell temperature	100 ± 0.19 K
Ambient diffraction temperature	100 ± 0.19 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180280 (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 7/11/66.	7116664.cif
132728	2015-03-04	cif/ Adding structures of 7116664 via cif-deposit CGI script.	7116664.cif