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Information card for entry 2242224
Preview
| Coordinates | 2242224.cif |
|---|---|
| Structure factors | 2242224.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242224.cif 2242224.hkl |
| 199189 | 2017-07-25 | cif/ hkl/ Adding structures of 2242224 via cif-deposit CGI script. |
2242224.cif 2242224.hkl |
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Users of the data should acknowledge the original authors of the
structural data.