Information card for entry 2242560

Structure parameters

• 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 ų
• 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