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Information card for entry 7244789
Preview
| Coordinates | 7244789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H17 N3 O2 |
|---|---|
| Calculated formula | C12 H17 N3 O2 |
| SMILES | c1cc(ccn1)C(=O)N/N=C(/C)CC(C)(C)O |
| Title of publication | Chains or rings? Polymorphism of an isoniazid derivative derivatized with diacetone alcohol |
| Authors of publication | Scheepers, Matthew C.; Fernandes, Manuel A.; Lemmerer, Andreas |
| Journal of publication | RSC Advances |
| Year of publication | 2022 |
| Journal volume | 12 |
| Journal issue | 19 |
| Pages of publication | 11658 - 11664 |
| a | 21.8108 ± 0.0004 Å |
| b | 7.0776 ± 0.0002 Å |
| c | 18.1625 ± 0.0005 Å |
| α | 90° |
| β | 116.465 ± 0.003° |
| γ | 90° |
| Cell volume | 2509.9 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0933 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.863 |
| 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 |
|---|---|---|---|
| 274547 (current) | 2022-04-15 | cif/ Adding structures of 7244789, 7244790 via cif-deposit CGI script. |
7244789.cif |
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Users of the data should acknowledge the original authors of the
structural data.