Information card for entry 1551597

Structure parameters

• Formula: C17 H21 N O5 S2
• Calculated formula: C17 H21 N O5 S2
• SMILES: S1C(=S)N(C(=O)/C1=C/C(=C/c1ccccc1)C)CC(=O)O.OC.OC
• Title of publication: Crystal Structure of an Epalrestat Dimethanol Solvate
• Authors of publication: NAGASE, Hiromasa; KOBAYASHI, Masaru; UEDA, Haruhisa; FURUISHI, Takayuki; GUNJI, Mihoko; ENDO, Tomohiro; YONEMOCHI, Etsuo
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2016
• Journal volume: 32
• Journal issue: 0
• Pages of publication: 7
• a: 7.8868 ± 0.0002 Å
• b: 8.1577 ± 0.0003 Å
• c: 16.1069 ± 0.0005 Å
• α: 85.5626 ± 0.0019°
• β: 77.79 ± 0.002°
• γ: 67.5381 ± 0.0018°
• Cell volume: 936 ± 0.05 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0658
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No