Information card for entry 7118733

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 ų
• 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 Fobs: No