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Information card for entry 1551597
Preview
| Coordinates | 1551597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216207 (current) | 2019-06-20 | cif/ Adding structures of 1551597 via cif-deposit CGI script. |
1551597.cif |
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Users of the data should acknowledge the original authors of the
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