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Information card for entry 2243199
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| Coordinates | 2243199.cif |
|---|---|
| Structure factors | 2243199.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-[(<i>E</i>)-2-(Thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2<i>H</i>)-one |
|---|---|
| Formula | C10 H10 N2 O S |
| Calculated formula | C10 H10 N2 O S |
| SMILES | s1c(/C=C/C2=NNC(=O)CC2)ccc1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(<i>E</i>)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2<i>H</i>)-one |
| Authors of publication | Daoui, Said; Çınar, Emine Berrin; El Kalai, Fouad; Saddik, Rafik; Dege, Necmi; Karrouchi, Khalid; Benchat, Noureddine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| Pages of publication | 1880 - 1883 |
| a | 6.9932 ± 0.0005 Å |
| b | 16.2916 ± 0.0009 Å |
| c | 9.3544 ± 0.0007 Å |
| α | 90° |
| β | 110.168 ± 0.006° |
| γ | 90° |
| Cell volume | 1000.4 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227940 (current) | 2019-11-16 | cif/ hkl/ Adding structures of 2243199 via cif-deposit CGI script. |
2243199.cif 2243199.hkl |
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Users of the data should acknowledge the original authors of the
structural data.