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Information card for entry 2023037
Preview
| Coordinates | 2023037.cif |
|---|---|
| Structure factors | 2023037.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Oxo-3-phenyl-2-sulfanylidene-5-(thiophen-2-yl)-3,4,7,8,9,10-hexahydro-2<i>H</i>-pyrido[1,6-<i>a</i>:2,3-<i>d</i>']dipyrimidine-6-carbonitrile |
|---|---|
| Formula | C21 H15 N5 O S2 |
| Calculated formula | C21 H15 N5 O S2 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 4-oxo-3-phenyl-2-sulfanyl-idene-5-(thio-phen-2-yl)-3,4,7,8,9,10-hexa-hydro-2<i>H</i>-pyrido[1,6-<i>a</i>:2,3-<i>d</i>']di-pyrimidine-6-carbo-nitrile. |
| Authors of publication | Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Mamedov, Huseyn M.; Bhattarai, Ajaya; Khalilov, Ali N.; Mamedov, İbrahim G |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 3 |
| Pages of publication | 325 - 329 |
| a | 5.63465 ± 0.00003 Å |
| b | 18.02763 ± 0.00013 Å |
| c | 18.40115 ± 0.00012 Å |
| α | 90° |
| β | 97.1649 ± 0.0006° |
| γ | 90° |
| Cell volume | 1854.58 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291113 (current) | 2024-04-06 | cif/ Updating files of 2023037 Original log message: Adding full bibliography for 2023037.cif. |
2023037.cif 2023037.hkl |
| 289907 | 2024-02-21 | cif/ hkl/ Adding structures of 2023037 via cif-deposit CGI script. |
2023037.cif 2023037.hkl |
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