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Information card for entry 4515838
Preview
| Coordinates | 4515838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H14 N2 O |
|---|---|
| Calculated formula | C15 H14 N2 O |
| SMILES | O(c1ccc(c2nc3n(ccc(c3)C)c2)cc1)C |
| Title of publication | Efficient Access to Imidazo[1,2- a]pyridines/pyrazines/pyrimidines via Catalyst-Free Annulation Reaction under Microwave Irradiation in Green Solvent. |
| Authors of publication | Rao, R. Nishanth; Mm, Balamurali; Maiti, Barnali; Thakuria, Ranjit; Chanda, Kaushik |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 3 |
| Pages of publication | 164 - 171 |
| a | 15.722 ± 0.002 Å |
| b | 5.7944 ± 0.0007 Å |
| c | 13.6813 ± 0.0017 Å |
| α | 90° |
| β | 100.711 ± 0.005° |
| γ | 90° |
| Cell volume | 1224.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0971 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.2214 |
| Weighted residual factors for all reflections included in the refinement | 0.2379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4515838.cif |
| 225938 | 2019-11-10 | cif/ Adding structures of 4515838 via cif-deposit CGI script. |
4515838.cif |
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Users of the data should acknowledge the original authors of the
structural data.