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Information card for entry 2238344
Preview
| Coordinates | 2238344.cif |
|---|---|
| Structure factors | 2238344.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-(4-Chlorophenyl)-7-(4-methylphenyl)-4-(pyrrolidin-1-yl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine |
|---|---|
| Formula | C23 H21 Cl N4 |
| Calculated formula | C23 H21 Cl N4 |
| SMILES | Cc1ccc(cc1)n1cc(c2c1ncnc2N1CCCC1)c1ccc(cc1)Cl |
| Title of publication | 5-(4-Chlorophenyl)-7-(4-methylphenyl)-4-(pyrrolidin-1-yl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine |
| Authors of publication | Patel, Urmila H.; Modh, Rajesh D.; Shah, Dhaval A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1286 - o1287 |
| a | 8.967 ± 0.003 Å |
| b | 15.367 ± 0.005 Å |
| c | 15.96 ± 0.002 Å |
| α | 69.21 ± 0.017° |
| β | 75.653 ± 0.016° |
| γ | 76.52 ± 0.03° |
| Cell volume | 1966.2 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1223 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
2238344.cif 2238344.hkl |
| 181305 | 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 2/23/83. |
2238344.cif 2238344.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. |
2238344.cif 2238344.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238344.cif 2238344.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238344.cif 2238344.hkl |
| 88185 | 2013-09-04 | cif/ Adding structures of 2238344 via cif-deposit CGI script. |
2238344.cif |
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Users of the data should acknowledge the original authors of the
structural data.