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Information card for entry 7210021
Preview
| Coordinates | 7210021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H18 Br N O S |
|---|---|
| Calculated formula | C21 H18 Br N O S |
| SMILES | Brc1ccc(c2cc(nc3c2C(=O)CC(C3)(C)C)c2sccc2)cc1 |
| Title of publication | A new MCM-41 supported HPF6 catalyst for the library synthesis of highly substituted 1,4-dihydropyridines and oxidation to pyridines: report of one-dimensional packing towards LMSOMs and studies on their photophysical properties |
| Authors of publication | Ray, Suman; Brown, Mike; Bhaumik, Asim; Dutta, Arghya; Mukhopadhyay, Chhanda |
| Journal of publication | Green Chemistry |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 1910 |
| a | 5.569 ± 0.002 Å |
| b | 24.721 ± 0.01 Å |
| c | 13.606 ± 0.006 Å |
| α | 90° |
| β | 101.183 ± 0.005° |
| γ | 90° |
| Cell volume | 1837.6 ± 1.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1003 |
| Residual factor for significantly intense reflections | 0.0703 |
| Weighted residual factors for significantly intense reflections | 0.1894 |
| Weighted residual factors for all reflections included in the refinement | 0.2097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210021.cif |
| 180431 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/00. |
7210021.cif |
| 86991 | 2013-07-12 | cif/ Adding structures of 7210021, 7210022, 7210023 via cif-deposit CGI script. |
7210021.cif |
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Users of the data should acknowledge the original authors of the
structural data.