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Information card for entry 7226272
Preview
| Coordinates | 7226272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 N3 O4 |
|---|---|
| Calculated formula | C19 H19 N3 O4 |
| SMILES | c1ccnn1c1c(cccc1)NC(=O)c1c(cc(c(c1)OC)OC)OC |
| Title of publication | Copper-Mediated Etherification of Arenes with Alkoxysilanes Directed by (2-Aminophenyl)pyrazole Group |
| Authors of publication | J, SELVAKUMAR; Grandhi, Gowri Sankar; Sahoo, Harekrishna; Baidya, Mahiuddin |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 10.7611 ± 0.0003 Å |
| b | 13.0931 ± 0.0003 Å |
| c | 12.5506 ± 0.0004 Å |
| α | 90° |
| β | 106.821 ± 0.0011° |
| γ | 90° |
| Cell volume | 1692.67 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
7226272.cif |
| 185861 | 2016-08-17 | cif/ Adding structures of 7226272, 7226273, 7226274 via cif-deposit CGI script. |
7226272.cif |
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Users of the data should acknowledge the original authors of the
structural data.