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Information card for entry 4514907
Preview
| Coordinates | 4514907.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H27 N3 O5 |
|---|---|
| Calculated formula | C24 H27 N3 O5 |
| SMILES | O1C(O[C@H]2O[C@@H]([C@H](OCc3ccccc3)[C@@H]12)[C@H](O)Cn1nnc(c1)c1ccccc1)(C)C |
| 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 | 5.4865 ± 0.0002 Å |
| b | 19.6475 ± 0.0005 Å |
| c | 20.5452 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2214.69 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation probe | x-ray |
| 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. |
4514907.cif |
| 220068 | 2019-10-28 | cif/ Adding structures of 4514907 via cif-deposit CGI script. |
4514907.cif |
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Users of the data should acknowledge the original authors of the
structural data.