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Information card for entry 2108997
Preview
| Coordinates | 2108997.cif |
|---|---|
| Structure factors | 2108997.hkl |
| Original paper (by DOI) | HTML |
| Formula | C12 H16 N2 O5 |
|---|---|
| Calculated formula | C12 H16 N2 O5 |
| SMILES | o1nc(c(c1)C(=O)O)C1CN(C1)C(=O)OC(C)(C)C |
| Title of publication | Polymorphic transition due to grinding: the case of 3-[1-(<i>tert</i>-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid |
| Authors of publication | Konovalova, Irina S.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Chalyk, Bohdan A.; Shishkina, Svitlana V. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 3 Part 2 |
| a | 14.3254 ± 0.001 Å |
| b | 8.7613 ± 0.0007 Å |
| c | 11.4085 ± 0.0008 Å |
| α | 90° |
| β | 112.48 ± 0.008° |
| γ | 90° |
| Cell volume | 1323.07 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1648 |
| Weighted residual factors for all reflections included in the refinement | 0.1751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275742 (current) | 2022-06-02 | cif/ hkl/ Adding structures of 2108996, 2108997 via cif-deposit CGI script. |
2108997.cif 2108997.hkl |
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Users of the data should acknowledge the original authors of the
structural data.