Information card for entry 2242267

Structure parameters

• Common name: Epalerstat acetone monosolvate
• Chemical name: (5<i>Z</i>)-5-[(2<i>E</i>)-2-Methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-acetic acid acetone monosolvate
• Formula: C18 H19 N O4 S2
• Calculated formula: C18 H19 N O4 S2
• SMILES: S1C(=C\C(=C\c2ccccc2)C)/C(=O)N(C1=S)CC(=O)O.O=C(C)C
• Title of publication: A new solvate of epalerstat, a drug for diabetic neuropathy
• Authors of publication: Putra, Okky Dwichandra; Umeda, Daiki; Fukuzawa, Kaori; Gunji, Mihoko; Yonemochi, Etsuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1264 - 1267
• a: 7.9623 ± 0.0001 Å
• b: 8.1806 ± 0.0002 Å
• c: 15.6919 ± 0.0003 Å
• α: 97.852 ± 0.007°
• β: 99.837 ± 0.007°
• γ: 113.206 ± 0.008°
• Cell volume: 901.83 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes