Information card for entry 4037006

Structure parameters

• Chemical name: 3-methyl-2-(1-phenylvinyl)-1-tosyl-2,3-dihydroquinazolin-4(1H)-one
• Formula: C24 H22 N2 O3 S
• Calculated formula: C24 H22 N2 O3 S
• SMILES: S(=O)(=O)(N1C(N(C(=O)c2ccccc12)C)C(=C)c1ccccc1)c1ccc(cc1)C
• Title of publication: A Palladium-Catalyzed Method for the Synthesis of 2-(α-Styryl)-2,3-dihydroquinazolin-4-ones and 3-(α-Styryl)-3,4-dihydro-1,2,4-benzothiadiazine-1,1-dioxide: Access to 2-(α-Styryl)quinazolin-4(3H)-ones and 3-(α-Styryl)-1,2,4-benzothiadiazine-1,1-dioxides.
• Authors of publication: Kundu, Priyanka; Mondal, Amrita; Chowdhury, Chinmay
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6596 - 6608
• a: 8.0522 ± 0.0011 Å
• b: 11.3712 ± 0.0017 Å
• c: 12.2775 ± 0.0019 Å
• α: 82.627 ± 0.01°
• β: 81.964 ± 0.01°
• γ: 77.726 ± 0.009°
• Cell volume: 1082 ± 0.3 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No