Crystallography Open Database

Information card for entry 7219284

7219283 << 7219284 >> 7219285

Preview

Coordinates	7219284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N O2 S
Calculated formula	C20 H20 N O2 S
SMILES	c1(ccccc1)/N=C(C(C(=O)c1ccc(C)cc1)C(=O)C)/SCC
Title of publication	Vilsmeier Cyclization of α-Acetyl-α-aroyl Ketene-N, S-Acetals: Direct and Efficient Synthesis of Halogenated Pyridin-2(1H)-ones
Authors of publication	yu, haifeng; zhang, yongmei; li, tiechun; liao, peiqiu; diao, quanping; xin, guang; meng, qingling; hou, dongyan
Journal of publication	RSC Adv.
Year of publication	2015
a	11.3829 ± 0.0015 Å
b	9.306 ± 0.0011 Å
c	17.3055 ± 0.0019 Å
α	90°
β	99.181 ± 0.008°
γ	90°
Cell volume	1809.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1016
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.208
Weighted residual factors for all reflections included in the refinement	0.2389
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
180523 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/92.	7219284.cif
129580	2015-01-13	cif/ Adding structures of 7219284 via cif-deposit CGI script.	7219284.cif