Crystallography Open Database

Information card for entry 8103229

Preview

Coordinates	8103229.cif

Structure parameters

Chemical name	(2Z,5Z)-3-allyl-5-(4-(methylthio)benzylidene)-2- (p-tolylimino)thiazolidin-4-one
Formula	C21 H20 N2 O S2
Calculated formula	C21 H20 N2 O S2
SMILES	C(=C\1C(=O)N(/C(=N/c2ccc(C)cc2)S1)CC=C)\c1ccc(cc1)SC
Title of publication	Crystal structure of (2Z,5Z)-3-allyl-5-(4-(methylthio)-benzylidene)-2-(p-tolylimino)thiazolidin-4-one, C21H20N2OS2
Authors of publication	Manouchehr Mamaghani; Maryam Saffari Joshari; Khalil Tabatabaeian; Farhad Shirini; Hamid Reza Khavasi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	618
a	16.196 ± 0.003 Å
b	8.2564 ± 0.001 Å
c	16.173 ± 0.003 Å
α	90°
β	111.754 ± 0.013°
γ	90°
Cell volume	2008.6 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1903
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.2041
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103229.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103229.cif
32571	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103229 via cif-deposit CGI script.	8103229.cif