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Information card for entry 7112704
Preview
| Coordinates | 7112704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H7 Cl N4 O |
|---|---|
| Calculated formula | C11 H7 Cl N4 O |
| SMILES | C1C(=C\Cl)/n2c(=O)c(cc(c2N1C)C#N)C#N |
| Title of publication | A practical two-step synthesis of imidazo[1,2-a]pyridines from N-(prop-2-yn-1-yl)pyridin-2-amines. |
| Authors of publication | Sucunza, David; Samadi, Abdelouahid; Chioua, Mourad; Silva, Daniel B.; Yunta, Cristina; Infantes, Lourdes; Carmo Carreiras, M.; Soriano, Elena; Marco-Contelles, José |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2011 |
| Journal volume | 47 |
| Journal issue | 17 |
| Pages of publication | 5043 - 5045 |
| a | 5.901 ± 0.0004 Å |
| b | 8.991 ± 0.0007 Å |
| c | 10.139 ± 0.0008 Å |
| α | 82.408 ± 0.002° |
| β | 81.742 ± 0.002° |
| γ | 82.153 ± 0.002° |
| Cell volume | 523.89 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0477 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.734 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7112704.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7112704.cif |
| 111796 | 2014-04-28 | cif/ Adding structures of 7112704 via cif-deposit CGI script. |
7112704.cif |
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Users of the data should acknowledge the original authors of the
structural data.