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Information card for entry 2233336
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| Coordinates | 2233336.cif |
|---|---|
| Structure factors | 2233336.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-diethylamino-4-oxo-3,5-diphenyl-4,5-dihydro-3<i>H</i>- pyrrolo[3,2-<i>d</i>]pyrimidine-7-carboxylate |
|---|---|
| Formula | C25 H26 N4 O3 |
| Calculated formula | C25 H26 N4 O3 |
| SMILES | CCOC(=O)c1cn(c2c1nc(N(CC)CC)n(c2=O)c1ccccc1)c1ccccc1 |
| Title of publication | Ethyl 2-diethylamino-4-oxo-3,5-diphenyl-4,5-dihydro-3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carboxylate |
| Authors of publication | Gao, Hai-Tao; Li, Li; Ye, Fang; Hu, Yang-Gen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o118 |
| a | 19.481 ± 0.002 Å |
| b | 12.0745 ± 0.0013 Å |
| c | 10.4393 ± 0.0011 Å |
| α | 90° |
| β | 115.006 ± 0.002° |
| γ | 90° |
| Cell volume | 2225.4 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
2233336.cif 2233336.hkl |
| 181255 | 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 2/23/33. |
2233336.cif 2233336.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. |
2233336.cif 2233336.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233336.cif 2233336.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. | 2233336.cif 2233336.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233336.cif 2233336.hkl |
| 32404 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233336 via cif-deposit CGI script. |
2233336.cif |
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Users of the data should acknowledge the original authors of the
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