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Information card for entry 1557591
Preview
| Coordinates | 1557591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (2R,3R)-3-(2-aminophenylthio)-2-hydroxy-3-(4-methoxyphenyl)propionic Acid |
|---|---|
| Formula | C16 H17 N O4 S |
| Calculated formula | C16 N O4 S |
| SMILES | S([C@@H]([C@H](O)C(=O)O)c1ccc(OC)cc1)c1c(N)cccc1 |
| Title of publication | Structural Study of the Solid-State Ring-Closure Reaction of (2R,3R)-3-(2-aminophenylthio)-2-hydroxy-3-(4-methoxyphenyl)propionic Acid |
| Authors of publication | Marthi, Katalin; Larsen, Sine; Acs, Maria; Fogassy, Elemer |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1996 |
| Journal volume | 50 |
| Pages of publication | 899 - 905 |
| a | 14.24 ± 0.002 Å |
| b | 5.3154 ± 0.0011 Å |
| c | 19.535 ± 0.006 Å |
| α | 90° |
| β | 91.93 ± 0.02° |
| γ | 90° |
| Cell volume | 1477.8 ± 0.6 Å3 |
| Ambient diffraction temperature | 122 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for all reflections included in the refinement | 0.1614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249325 (current) | 2020-03-12 | cif/ Adding structures of 1557591 via cif-deposit CGI script. |
1557591.cif |
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