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Information card for entry 2242559
Preview
| Coordinates | 2242559.cif |
|---|---|
| Structure factors | 2242559.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Benzyl-2-[(<i>E</i>)-2-(5-methylfuran-2-yl)vinyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one |
|---|---|
| Formula | C22 H20 N2 O2 |
| Calculated formula | C22 H20 N2 O2 |
| SMILES | o1c(/C=C/C2Nc3c(C(=O)N2Cc2ccccc2)cccc3)ccc1C |
| Title of publication | Three-component reaction between isatoic anhydride, amine and furan-2-ylmethylacrylaldehyde: crystal structures of 3-benzyl-2-[(<i>E</i>)-2-(5-methylfuran-2-yl)vinyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one, 3-benzyl-2-[(<i>E</i>)-2-(furan-2-yl)-1-methylvinyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one and 3-(furan-2-ylmethyl)-2-[(<i>E</i>)-2-(furan-2-yl)-1-methylvinyl]-2,3-dihydroquinazolin-4(1<i>H</i>)-one |
| Authors of publication | Zaytsev, Vladimir P.; Sorokina, Elena A.; Kvyatkovskaya, Elisaveta A.; Toze, Flavien A. A.; Mhaldar, Shashank N.; Dorovatovskii, Pavel V.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 1101 - 1106 |
| a | 7.9416 ± 0.0016 Å |
| b | 19.202 ± 0.004 Å |
| c | 12.497 ± 0.003 Å |
| α | 90° |
| β | 99.663 ± 0.003° |
| γ | 90° |
| Cell volume | 1878.7 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1355 |
| Residual factor for significantly intense reflections | 0.0969 |
| Weighted residual factors for significantly intense reflections | 0.197 |
| Weighted residual factors for all reflections included in the refinement | 0.2184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.9699 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. |
2242559.cif 2242559.hkl |
| 209028 | 2018-07-14 | cif/ hkl/ Adding structures of 2242559, 2242560, 2242561 via cif-deposit CGI script. |
2242559.cif 2242559.hkl |
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