Crystallography Open Database

Information card for entry 7218534

Preview

Coordinates	7218534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N3 O2 S
Calculated formula	C20 H21 N3 O2 S
SMILES	S1/C(=N\c2ccccc2)N(C(=O)C1CC(=O)Nc1ccccc1)C(C)C
Title of publication	Synthesis of thiazolidines via regioselective addition of unsymmetric thioureas to maleic acid derivatives
Authors of publication	Pankova, Alena S.; Samartsev, Mikhail A.; Shulgin, Igor A.; Golubev, Pavel R.; Avdontceva, Margarita S.; Kuznetsov, Mikhail A.
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	93
Pages of publication	51780
a	18.7677 ± 0.0008 Å
b	11.1216 ± 0.0004 Å
c	35.516 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7413.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1102
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.214
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180516 (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 7/21/85.	7218534.cif
125539	2014-10-18	cif/ Adding structures of 7218532, 7218533, 7218534 via cif-deposit CGI script.	7218534.cif