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Information card for entry 2237259
Preview
| Coordinates | 2237259.cif |
|---|---|
| Structure factors | 2237259.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 4-(4-chlorophenyl)-8-iodo-2-methyl-6-oxo-1,6-dihydro-4<i>H</i>- pyrimido[2,1-<i>b</i>]quinazoline-3-carboxylate |
|---|---|
| Formula | C20 H15 Cl I N3 O3 |
| Calculated formula | C20 H15 Cl I N3 O3 |
| SMILES | Ic1ccc2nc3NC(=C(C(=O)OC)C(n3c(=O)c2c1)c1ccc(Cl)cc1)C |
| Title of publication | Methyl 4-(4-chlorophenyl)-8-iodo-2-methyl-6-oxo-1,6-dihydro-4<i>H</i>-pyrimido[2,1-<i>b</i>]quinazoline-3-carboxylate |
| Authors of publication | Nayak, Susanta K.; Venugopala, K. N.; Odhav, Bharti |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o123 - o124 |
| a | 7.3443 ± 0.0015 Å |
| b | 10.847 ± 0.002 Å |
| c | 12.475 ± 0.003 Å |
| α | 106.66 ± 0.03° |
| β | 103.53 ± 0.02° |
| γ | 92.79 ± 0.03° |
| Cell volume | 918.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237259.cif 2237259.hkl |
| 181294 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/72. |
2237259.cif 2237259.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237259.cif 2237259.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237259.cif 2237259.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237259.cif 2237259.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237259.cif 2237259.hkl |
| 73491 | 2013-02-20 | cif/ Adding structures of 2237259 via cif-deposit CGI script. |
2237259.cif |
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Users of the data should acknowledge the original authors of the
structural data.