Information card for entry 2242559

Structure parameters

• 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 ų
• 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