Crystallography Open Database

Information card for entry 7118732

Preview

Coordinates	7118732.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Epalrestat
Chemical name	5-[(1Z, 2E)-2-methyl-3-phenylpropenylidene]-4-oxo2-thioxo-3-thiazolidineacetic acid
Formula	C15 H13 N O3 S2
Calculated formula	C15 H13 N O3 S2
SMILES	S1C(=S)N(C(=O)C\1=C\C(=C\c1ccccc1)\C)CC(=O)O
Title of publication	Color polymorphs of aldose reductase inhibitor epalrestat: configurational, conformational and synthon differences.
Authors of publication	Swapna, Battini; Suresh, Kuthuru; Nangia, Ashwini
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	21
Pages of publication	4037 - 4040
a	13.7384 ± 0.0004 Å
b	9.1063 ± 0.0003 Å
c	24.1429 ± 0.0007 Å
α	90°
β	100.747 ± 0.003°
γ	90°
Cell volume	2967.44 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
177682 (current)	2016-03-05	cif/ Updating files of 7118731, 7118732, 7118733, 7118734 Original log message: Adding full bibliography for 7118731--7118734.cif.	7118732.cif
176367	2016-02-11	cif/ Adding structures of 7118731, 7118732, 7118733, 7118734 via cif-deposit CGI script.	7118732.cif