Crystallography Open Database

Information card for entry 7118733

Preview

Coordinates	7118733.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	S1/C(=C\C(=C\c2ccccc2)C)C(=O)N(CC(=O)O)C1=S
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	8.1399 ± 0.001 Å
b	11.5584 ± 0.0014 Å
c	16.1506 ± 0.0019 Å
α	96.721 ± 0.01°
β	93.818 ± 0.01°
γ	104.724 ± 0.01°
Cell volume	1452.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.138
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
177682 (current)	2016-03-05	cif/ Updating files of 7118731, 7118732, 7118733, 7118734 Original log message: Adding full bibliography for 7118731--7118734.cif.	7118733.cif
176367	2016-02-11	cif/ Adding structures of 7118731, 7118732, 7118733, 7118734 via cif-deposit CGI script.	7118733.cif