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Information card for entry 4514908
Preview
| Coordinates | 4514908.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H9 N3 O2 S |
|---|---|
| Calculated formula | C13 H9 N3 O2 S |
| SMILES | s1c(Nc2ccc(N(=O)=O)cc2)nc2c1cccc2 |
| Title of publication | Synthesis of Benz-Fused Azoles via C-Heteroatom Coupling Reactions Catalyzed by Cu(I) in the Presence of Glycosyltriazole Ligands. |
| Authors of publication | Mishra, Nidhi; Singh, Anoop S.; Agrahari, Anand K.; Singh, Sumit K.; Singh, Mala; Tiwari, Vinod K. |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 5 |
| Pages of publication | 389 - 399 |
| a | 19.735 ± 0.009 Å |
| b | 5.187 ± 0.003 Å |
| c | 25.427 ± 0.015 Å |
| α | 90° |
| β | 110.875 ± 0.013° |
| γ | 90° |
| Cell volume | 2432 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0997 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| 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. |
4514908.cif |
| 220069 | 2019-10-28 | cif/ Adding structures of 4514908 via cif-deposit CGI script. |
4514908.cif |
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Users of the data should acknowledge the original authors of the
structural data.