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Information card for entry 4514918
Preview
| Coordinates | 4514918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N5 O |
|---|---|
| Calculated formula | C20 H23 N5 O |
| SMILES | O(c1ccc(Nc2nc(nc(n2)N)c2ccc(cc2)C(C)(C)C)cc1)C |
| Title of publication | New One-Pot Synthesis of 1,3,5-Triazines: Three-Component Condensation, Dimroth Rearrangement, and Dehydrogenative Aromatization. |
| Authors of publication | Junaid, Ahmad; Lim, Felicia Phei Lin; Tiekink, Edward R. T.; Dolzhenko, Anton V. |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 7 |
| Pages of publication | 548 - 555 |
| a | 14.3159 ± 0.0001 Å |
| b | 10.6004 ± 0.0001 Å |
| c | 12.1334 ± 0.0001 Å |
| α | 90° |
| β | 98.394 ± 0.001° |
| γ | 90° |
| Cell volume | 1821.57 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0343 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4514918.cif |
| 220079 | 2019-10-28 | cif/ Adding structures of 4514918 via cif-deposit CGI script. |
4514918.cif |
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Users of the data should acknowledge the original authors of the
structural data.