Information card for entry 2215602

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-3-{[(1E)-(4-chlorophenyl)methylene]amino}-2,3- dihydroquinazolin-4(1H)-one
• Formula: C21 H15 Cl2 N3 O
• Calculated formula: C21 H15 Cl2 N3 O
• SMILES: Clc1ccc(cc1)/C=N/N1C(Nc2c(C1=O)cccc2)c1ccc(cc1)Cl
• Title of publication: 2-(4-Chlorophenyl)-3-{[(1<i>E</i>)-(4-chlorophenyl)methylene]amino}-2,3-dihydroquinazolin-4(1<i>H</i>)-one
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Narayana, B.; Sunil, K.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4025 - o4026
• a: 6.8774 ± 0.0002 Å
• b: 13.7315 ± 0.0003 Å
• c: 20.4667 ± 0.0008 Å
• α: 90°
• β: 97.01 ± 0.003°
• γ: 90°
• Cell volume: 1918.37 ± 0.1 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 5
• 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: 0.1256
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.629
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes