Information card for entry 2242343

Structure parameters

• 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 ų
• 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