Information card for entry 7228748

Structure parameters

• Common name: epalerstat. 2 DMSO
• Chemical name: 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]a
• Formula: C19 H25 N O5 S4
• Calculated formula: C19 H25 N O5 S4
• SMILES: C(=O)(CN1C(=S)SC(=C\C(=C\c2ccccc2)C)/C1=O)O.O=S(C)C.O=S(C)C
• Title of publication: Solubility improvement of epalrestat by layered structure formation via cocrystallization
• Authors of publication: Putra, Okky Dwichandra; Umeda, Daiki; Nugraha, Yuda Prasetya; Furuishi, Takayuki; Fukuzawa, Kaori; Nagase, Hiromasa; Uekusa, Hidehiro; Yonemochi, Etsuo
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 8.0773 ± 0.0002 Å
• b: 9.3224 ± 0.0002 Å
• c: 16.0729 ± 0.0003 Å
• α: 99.322 ± 0.007°
• β: 91.404 ± 0.006°
• γ: 108.099 ± 0.008°
• Cell volume: 1131.59 ± 0.07 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: 0.0656
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No