Information card for entry 7228746

Structure parameters

• Common name: Epalerstat. DMF solvate
• Chemical name: 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]
• Formula: C18 H20 N2 O4 S2
• Calculated formula: C18 H20 N2 O4 S2
• SMILES: C(=O)N(C)C.C(=O)(CN1C(=S)S/C(=C\C(=C\c2ccccc2)\C)C1=O)O
• 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: 7.6999 ± 0.0003 Å
• b: 8.7601 ± 0.0003 Å
• c: 15.1662 ± 0.0005 Å
• α: 102.148 ± 0.007°
• β: 95.754 ± 0.007°
• γ: 110.011 ± 0.008°
• Cell volume: 923.03 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No