Information card for entry 2242224

Structure parameters

• Common name: Epalrestat tetrahydrofuran 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 tetrahydrofuran monosolvate
• Formula: C19 H21 N O4 S2
• Calculated formula: C19 H21 N O4 S2
• Title of publication: Epalrestat tetrahydrofuran monosolvate: crystal structure and phase transition
• Authors of publication: Umeda, Daiki; Putra, Okky Dwichandra; Gunji, Mihoko; Fukuzawa, Kaori; Yonemochi, Etsuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 941 - 944
• a: 7.8956 ± 0.0003 Å
• b: 8.9627 ± 0.0003 Å
• c: 15.0311 ± 0.0004 Å
• α: 102.263 ± 0.007°
• β: 93.97 ± 0.007°
• γ: 114.219 ± 0.008°
• Cell volume: 933.23 ± 0.09 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: 0.0377
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes