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Information card for entry 2241124
Preview
| Coordinates | 2241124.cif |
|---|---|
| Structure factors | 2241124.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,5-Diethyl-3',5'-diphenyl-1,5-dihydro-3'<i>H</i>-spiro[pyrazolo[3,4-<i>d</i>]pyrimidine-4,2'-[1,3,4]thiadiazole] |
|---|---|
| Formula | C22 H22 N6 S |
| Calculated formula | C22 H22 N6 S |
| SMILES | C1(=NN(C2(c3cnn(c3N=CN2CC)CC)S1)c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of 1,5-diethyl-3',5'-diphenyl-1,5-dihydro-3'<i>H</i>-spiro[pyrazolo[3,4-<i>d</i>]pyrimidine-4,2'-[1,3,4]thiadiazole] |
| Authors of publication | El Fal, Mohammed; Ramli, Youssef; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o769 - o770 |
| a | 14.501 ± 0.005 Å |
| b | 22.898 ± 0.005 Å |
| c | 12.468 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4140 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241124.cif 2241124.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241124.cif 2241124.hkl |
| 158375 | 2015-09-26 | cif/ hkl/ Adding structures of 2241124 via cif-deposit CGI script. |
2241124.cif 2241124.hkl |
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Users of the data should acknowledge the original authors of the
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