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Information card for entry 7223237
Preview
| Coordinates | 7223237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H17 N3 O |
|---|---|
| Calculated formula | C22 H17 N3 O |
| SMILES | c1(ccccc1)C(=O)c1nnn(c1c1ccccc1)Cc1ccccc1 |
| Title of publication | Regioselective synthesis of triazoles via base-promoted oxidative cycloaddition of chalcones with azides in aqueous solution |
| Authors of publication | Yang, Wenchao; Miao, Tao; Li, Pinhua; Wang, Lei |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 116 |
| Pages of publication | 95833 |
| a | 7.622 ± 0.003 Å |
| b | 11.018 ± 0.004 Å |
| c | 20.912 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1756.2 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0494 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223237.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7223237.cif |
| 170265 | 2015-11-12 | cif/ Adding structures of 7223237 via cif-deposit CGI script. |
7223237.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.