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Information card for entry 2242560
Preview
| Coordinates | 2242560.cif |
|---|---|
| Structure factors | 2242560.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Benzyl-2-[(<i>E</i>)-2-(furan-2-yl)-1-methylvinyl]-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)\C)ccc1 |
| 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 | 13.921 ± 0.003 Å |
| b | 11.296 ± 0.002 Å |
| c | 22.623 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3557.5 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1135 |
| Residual factor for significantly intense reflections | 0.0742 |
| Weighted residual factors for significantly intense reflections | 0.1609 |
| Weighted residual factors for all reflections included in the refinement | 0.1896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
2242560.cif 2242560.hkl |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
2242560.cif 2242560.hkl |
| 209028 | 2018-07-14 | cif/ hkl/ Adding structures of 2242559, 2242560, 2242561 via cif-deposit CGI script. |
2242560.cif 2242560.hkl |
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Users of the data should acknowledge the original authors of the
structural data.