Information card for entry 7118734

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: 11.4252 ± 0.0005 Å
• b: 6.9479 ± 0.0003 Å
• c: 19.4673 ± 0.0009 Å
• α: 90°
• β: 102.898 ± 0.005°
• γ: 90°
• Cell volume: 1506.35 ± 0.12 ų
• 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: 0.0767
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No