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Information card for entry 2242343
Preview
| Coordinates | 2242343.cif |
|---|---|
| Structure factors | 2242343.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Benzyl-2-[(<i>E</i>)-2-(thiophen-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one |
|---|---|
| Formula | C21 H18 N2 O S |
| Calculated formula | C21 H18 N2 O S |
| SMILES | s1c(/C=C/C2Nc3c(C(=O)N2Cc2ccccc2)cccc3)ccc1 |
| Title of publication | Crystal structure of 3-benzyl-2-[(<i>E</i>)-2-(furan-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one and 3-benzyl-2-[(<i>E</i>)-2-(thiophen-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one from synchrotron X-ray diffraction |
| Authors of publication | Toze, Flavien A. A.; Zaytsev, Vladimir P.; Chervyakova, Lala V.; Kvyatkovskaya, Elisaveta A.; Dorovatovskii, Pavel V.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 10 - 14 |
| a | 14.245 ± 0.003 Å |
| b | 13.855 ± 0.003 Å |
| c | 17.629 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3479.3 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1336 |
| Weighted residual factors for all reflections included in the refinement | 0.147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.9626 Å |
| Diffraction radiation type | synchrotron |
| 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. |
2242343.cif 2242343.hkl |
| 205723 | 2018-01-26 | cif/ hkl/ Adding structures of 2242342, 2242343 via cif-deposit CGI script. |
2242343.cif 2242343.hkl |
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Users of the data should acknowledge the original authors of the
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