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Information card for entry 2242036
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| Coordinates | 2242036.cif |
|---|---|
| Structure factors | 2242036.hkl |
| Original IUCr paper | HTML |
| Common name | β-Benzyl <i>DL</i>-aspartate <i>N</i>-carboxyanhydride |
|---|---|
| Chemical name | Benzyl 2-(2,5-dioxooxazolidin-4-yl)acetate |
| Formula | C12 H11 N O5 |
| Calculated formula | C12 H11 N O5 |
| SMILES | O=C1OC(=O)C(N1)CC(=O)OCc1ccccc1 |
| Title of publication | Crystal structure of β-benzyl <small>DL</small>-aspartate <i>N</i>-carboxyanhydride |
| Authors of publication | Kanazawa, Hitoshi; Inada, Aya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 445 - 447 |
| a | 8.6065 ± 0.0008 Å |
| b | 12.1558 ± 0.0012 Å |
| c | 23.82 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2492 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1083 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192751 (current) | 2017-03-02 | cif/ hkl/ Adding structures of 2242036 via cif-deposit CGI script. |
2242036.cif 2242036.hkl |
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Users of the data should acknowledge the original authors of the
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