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Information card for entry 7116046
Preview
| Coordinates | 7116046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-acetyl-6-amino-1-(4-methoxyphenyl)-5-(methylthio)pyridin-2(1H)-one |
|---|---|
| Chemical name | 3-acetyl-6-amino-1-(4-methoxyphenyl)-5-(methylthio)pyridin-2(1H)-one |
| Formula | C15 H16 N2 O3 S |
| Calculated formula | C15 H16 N2 O3 S |
| SMILES | S(c1c(n(c2ccc(OC)cc2)c(=O)c(C(=O)C)c1)N)C |
| Title of publication | Formal [4+2] annulation of enaminones and cyanomethyl sulfur ylide: one:pot access to polysubstituted pyridin-2(1H)-ones |
| Authors of publication | Qian Zhang; Xu Liu; Xiaoqing Xin; Rui Zhang; Yongjiu Liang; Dewen Dong |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 15378 |
| a | 18.8609 ± 0.0015 Å |
| b | 9.2843 ± 0.0008 Å |
| c | 16.5808 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2903.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116046.cif |
| 180274 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60. |
7116046.cif |
| 128840 | 2014-12-19 | cif/ Adding structures of 7116046 via cif-deposit CGI script. |
7116046.cif |
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Users of the data should acknowledge the original authors of the
structural data.