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Information card for entry 7219363
Preview
| Coordinates | 7219363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(2-(4-fluorobenzyl)-6-(4-methoxyphenyl)pyrimidin-4-yl)-2H-chromen-2-one |
|---|---|
| Formula | C27 H19 F N2 O3 |
| Calculated formula | C27 H19 F N2 O3 |
| SMILES | Fc1ccc(Cc2nc(cc(n2)c2c(=O)oc3c(c2)cccc3)c2ccc(OC)cc2)cc1 |
| Title of publication | Microwave-assisted synthesis of new fluorinated coumarin–pyrimidine hybrids as potent anticancer agents, their DNA cleavage and X-ray crystal studies |
| Authors of publication | Hosamani, Kallappa. M.; Reddy, Dinesh S.; Devarajegowda, Hirihalli. C. |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 15 |
| Pages of publication | 11261 |
| a | 8.133 ± 0.0002 Å |
| b | 10.2945 ± 0.0002 Å |
| c | 12.7544 ± 0.0003 Å |
| α | 101.192 ± 0.001° |
| β | 90.344 ± 0.001° |
| γ | 95.499 ± 0.001° |
| Cell volume | 1042.4 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0469 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
7219363.cif |
| 180524 | 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 7/21/93. |
7219363.cif |
| 130051 | 2015-01-22 | cif/ Adding structures of 7219362, 7219363 via cif-deposit CGI script. |
7219363.cif |
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Users of the data should acknowledge the original authors of the
structural data.