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Information card for entry 2109094
Preview
| Coordinates | 2109094.cif |
|---|---|
| Structure factors | 2109094.hkl |
| Original paper (by DOI) | HTML |
| Formula | C19 H21 N5 O8 |
|---|---|
| Calculated formula | C19 H21 N5 O8 |
| SMILES | c1cc(ccn1)C(=O)N/N=C(C)\CC(C)(C)O.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)O |
| Title of publication | Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol |
| Authors of publication | Scheepers, Matthew Clarke; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 6.9538 ± 0.0003 Å |
| b | 18.9491 ± 0.0008 Å |
| c | 15.9042 ± 0.0007 Å |
| α | 90° |
| β | 99.261 ± 0.002° |
| γ | 90° |
| Cell volume | 2068.35 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0701 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1395 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279169 (current) | 2022-11-10 | cif/ hkl/ Adding structures of 2109091, 2109092, 2109093, 2109094, 2109095, 2109096, 2109097, 2109098 via cif-deposit CGI script. |
2109094.cif 2109094.hkl |
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Users of the data should acknowledge the original authors of the
structural data.