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Information card for entry 2235622
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| Coordinates | 2235622.cif |
|---|---|
| Structure factors | 2235622.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 3-(4-chlorophenyl)-2-(dipentylamino)-4-oxo-5-phenyl-4,5-dihydro- 3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carboxylate |
|---|---|
| Formula | C31 H37 Cl N4 O3 |
| Calculated formula | C31 H37 Cl N4 O3 |
| SMILES | CCCCCN(c1nc2c(cn(c2c(=O)n1c1ccc(cc1)Cl)c1ccccc1)C(=O)OCC)CCCCC |
| Title of publication | Ethyl 3-(4-chlorophenyl)-2-(dipentylamino)-4-oxo-5-phenyl-4,5-dihydro-3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carboxylate |
| Authors of publication | He, Ping; Wan, Qin-Qin; Liao, Quan-Lei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o1990 - o1991 |
| a | 9.661 ± 0.003 Å |
| b | 12.422 ± 0.004 Å |
| c | 14.007 ± 0.004 Å |
| α | 72.11 ± 0.005° |
| β | 82.697 ± 0.006° |
| γ | 70.184 ± 0.005° |
| Cell volume | 1504.5 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0756 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1653 |
| Weighted residual factors for all reflections included in the refinement | 0.1822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2235622.cif 2235622.hkl |
| 181278 | 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 2/23/56. |
2235622.cif 2235622.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. |
2235622.cif 2235622.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235622.cif 2235622.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. | 2235622.cif 2235622.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235622.cif 2235622.hkl |
| 64095 | 2012-08-11 | cif/ Adding structures of 2235622 via cif-deposit CGI script. |
2235622.cif |
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Users of the data should acknowledge the original authors of the
structural data.