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Information card for entry 1551629
Preview
| Coordinates | 1551629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 N O4 S2 |
|---|---|
| Calculated formula | C16 H17 N O4 S2 |
| SMILES | S1C(=C\C(=C\c2ccccc2)C)/C(=O)N(CC(=O)O)C1=S.OC |
| Title of publication | Crystal Structure of an Epalrestat Methanol Solvate |
| Authors of publication | IGARASHI, Ryota; NAGASE, Hiromasa; FURUISHI, Takayuki; TOMONO, Kazuo; ENDO, Tomohiro; UEDA, Haruhisa |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2015 |
| Journal volume | 31 |
| Journal issue | 0 |
| Pages of publication | 1 |
| a | 14.1757 ± 0.0003 Å |
| b | 8.23382 ± 0.00015 Å |
| c | 28.6476 ± 0.0006 Å |
| α | 90° |
| β | 102.007 ± 0.0007° |
| γ | 90° |
| Cell volume | 3270.59 ± 0.11 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for all reflections included in the refinement | 0.0883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216240 (current) | 2019-06-20 | cif/ Adding structures of 1551629 via cif-deposit CGI script. |
1551629.cif |
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