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Information card for entry 1557592
Preview
| Coordinates | 1557592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (-)-(2S,3R) |
|---|---|
| Formula | C16 H15 N O3 S |
| Calculated formula | C16 N O3 S |
| SMILES | S1[C@H]([C@H](O)C(=O)Nc2c1cccc2)c1ccc(OC)cc1 |
| Title of publication | Enantiomer Associations in the Crystal Structures of Racemic and (2S,3R)-(-)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5- benzothiazepin-4(5H)-one |
| Authors of publication | Marthi, Karalin; Larsen, Sine; Acs, Maria; Jaszay, Zsuzsa; Fogassy, Elemer |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1996 |
| Journal volume | 50 |
| Pages of publication | 906 - 913 |
| a | 24.726 ± 0.003 Å |
| b | 5.2426 ± 0.0005 Å |
| c | 12.0726 ± 0.0012 Å |
| α | 90° |
| β | 112.979 ± 0.009° |
| γ | 90° |
| Cell volume | 1440.8 ± 0.3 Å3 |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for significantly intense reflections | 0.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249326 (current) | 2020-03-12 | cif/ Adding structures of 1557592 via cif-deposit CGI script. |
1557592.cif |
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Users of the data should acknowledge the original authors of the
structural data.