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Information card for entry 1557150
Preview
| Coordinates | 1557150.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H29 N O10 |
|---|---|
| Calculated formula | C28 N O10 |
| SMILES | O([C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)C(=O)c1ccccc1.OCCNC[C@@H](O)c1ccccc1 |
| Title of publication | Optical Resolution of 2-(2'-Hydroxyethylamino)-1-phenylethanol, and the Crystal Structures of Two Polymorphic Modifications of the (2R,3R)-O,O'-Dibenzoyl Hydrogen Tartrate Salt of the (S)-(+)-Enantiomer |
| Authors of publication | Marthi, Katalin; Larsen, Sine; Acs, Maria; Balint, Jozsef; Fogassy, Elemer |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1997 |
| Journal volume | 51 |
| Pages of publication | 367 - 378 |
| a | 8.0096 ± 0.0008 Å |
| b | 12.0536 ± 0.0013 Å |
| c | 28.063 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2709.3 ± 0.6 Å3 |
| Ambient diffraction temperature | 295.7 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for all reflections included in the refinement | 0.1399 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247249 (current) | 2020-01-27 | cif/ Adding structures of 1557150 via cif-deposit CGI script. |
1557150.cif |
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Users of the data should acknowledge the original authors of the
structural data.