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Information card for entry 7219362
Preview
| Coordinates | 7219362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-(2-(4-fluorobenzyl)-6-p-tolylpyrimidin-4-yl)-2H-chromen-2-one |
|---|---|
| Formula | C27 H19 F N2 O2 |
| Calculated formula | C27 H19 F N2 O2 |
| SMILES | Fc1ccc(Cc2nc(cc(n2)c2c(=O)oc3c(c2)cccc3)c2ccc(cc2)C)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 | 8.0072 ± 0.0003 Å |
| b | 10.1043 ± 0.0004 Å |
| c | 13.211 ± 0.0005 Å |
| α | 100.264 ± 0.002° |
| β | 90.006 ± 0.002° |
| γ | 93.327 ± 0.003° |
| Cell volume | 1049.93 ± 0.07 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 | 0.0593 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1375 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180524 (current) | 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. |
7219362.cif |
| 130051 | 2015-01-22 | cif/ Adding structures of 7219362, 7219363 via cif-deposit CGI script. |
7219362.cif |
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Users of the data should acknowledge the original authors of the
structural data.