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Information card for entry 2019746
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| Coordinates | 2019746.cif |
|---|---|
| Structure factors | 2019746.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Cyano-6-hydroxy-4-methyl-2-pyridone dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C9 H12 N2 O3 S |
| Calculated formula | C9 H12 N2 O3 S |
| SMILES | [nH]1c(=O)c(C#N)c(C)cc1O.CS(=O)C |
| Title of publication | 3-Cyano-6-hydroxy-4-methyl-2-pyridone: two new pseudopolymorphs and two cocrystals with products of anin situnucleophilic aromatic substitution |
| Authors of publication | Gerhardt, Valeska; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| a | 5.3065 ± 0.0008 Å |
| b | 8.446 ± 0.0014 Å |
| c | 12.1459 ± 0.0019 Å |
| α | 91.81 ± 0.013° |
| β | 92.977 ± 0.013° |
| γ | 94.585 ± 0.013° |
| Cell volume | 541.54 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.094 |
| Residual factor for significantly intense reflections | 0.0776 |
| Weighted residual factors for significantly intense reflections | 0.2173 |
| Weighted residual factors for all reflections included in the refinement | 0.2319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019746.cif 2019746.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019746.cif 2019746.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019746.cif 2019746.hkl |
| 128508 | 2014-12-11 | cif/ hkl/ Adding structures of 2019746, 2019747, 2019748, 2019749 via cif-deposit CGI script. |
2019746.cif 2019746.hkl |
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Users of the data should acknowledge the original authors of the
structural data.