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Information card for entry 4032007
Preview
| Coordinates | 4032007.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 N3 O3 |
|---|---|
| Calculated formula | C21 H19 N3 O3 |
| SMILES | c1n(C)c(c2n(C)c(nc2C(=O)c2occc2)c2ccccc2OC)cc1 |
| Title of publication | One-Pot Synthesis of 2,4,5-Trisubstituted Imidazoles via [2 + 2 + 1] Cycloannulation of 1,3-Bishet(aryl)-monothio-1,3-diketones, α-Substituted Methylamines and Sodium Nitrite through α-Nitrosation of Enaminones. |
| Authors of publication | Yugandar, S.; Konda, S.; Parameshwarappa, G.; Ila, H. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 13 |
| Pages of publication | 5606 - 5622 |
| a | 11.4995 ± 0.0004 Å |
| b | 11.1353 ± 0.0003 Å |
| c | 15.3917 ± 0.0005 Å |
| α | 90° |
| β | 109.315 ± 0.001° |
| γ | 90° |
| Cell volume | 1859.98 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0856 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1793 |
| Weighted residual factors for all reflections included in the refinement | 0.2163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.201 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032007.cif |
| 184158 | 2016-07-04 | cif/ Adding structures of 4032006, 4032007 via cif-deposit CGI script. |
4032007.cif |
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Users of the data should acknowledge the original authors of the
structural data.