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Information card for entry 7117435
Preview
| Coordinates | 7117435.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H10 N2 O |
|---|---|
| Calculated formula | C13 H10 N2 O |
| SMILES | O=c1[nH]c(c(c(c1)c1ccccc1)C#N)C |
| Title of publication | KO(t)Bu-mediated annulation of acetonitrile with aldehyde: synthesis of substituted dihydropyridin-2(1H)-ones, pyridin-2(1H)-ones, and thiopyridin-2(1H)-ones. |
| Authors of publication | Yadav, Abhimanyu; Verma, Ajay; Patel, Saket; Kumar, Amit; Rathore, Vandana; Meenakshi, ?; Kumar, Shailesh; Kumar, Sangit |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 58 |
| Pages of publication | 11658 - 11661 |
| a | 17.9438 ± 0.0017 Å |
| b | 6.3301 ± 0.0006 Å |
| c | 19.758 ± 0.002 Å |
| α | 90° |
| β | 113.492 ± 0.003° |
| γ | 90° |
| Cell volume | 2058.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0498 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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 |
|---|---|---|---|
| 182221 (current) | 2016-04-20 | cif/7 Fixing Z values and formulae |
7117435.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117435.cif |
| 141475 | 2015-07-09 | cif/ Adding structures of 7117435, 7117436, 7117437, 7117438, 7117439 via cif-deposit CGI script. |
7117435.cif |
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Users of the data should acknowledge the original authors of the
structural data.