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Information card for entry 1559508
Preview
| Coordinates | 1559508.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | erythro-3-Methoxy-5-(alpha-trichloroacetamido)benzyl-2-isoxazoline |
|---|---|
| Formula | C13 H13 Cl3 N2 O3 |
| Calculated formula | C13 Cl3 N2 O3 |
| SMILES | ClC(Cl)(Cl)C(=O)N[C@H]([C@@H]1ON=C(OC)C1)c1ccccc1.ClC(Cl)(Cl)C(=O)N[C@@H]([C@H]1ON=C(OC)C1)c1ccccc1 |
| Title of publication | Synthesis of DL-Statine and DL-4-Amino-3-hydroxy-4-phenylbutanoic Acids via the Isoxazoline Route |
| Authors of publication | Halling, Karen; Torssell, Kurt B. G.; Hazell, Rita G. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1991 |
| Journal volume | 45 |
| Pages of publication | 736 - 741 |
| a | 12.173 ± 0.002 Å |
| b | 6.018 ± 0.001 Å |
| c | 22.224 ± 0.004 Å |
| α | 90° |
| β | 77.29 ± 0.01° |
| γ | 90° |
| Cell volume | 1588.2 ± 0.5 Å3 |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259128 (current) | 2020-11-13 | cif/ Adding structures of 1559508 via cif-deposit CGI script. |
1559508.cif |
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