Information card for entry 4037004

Structure parameters

• Chemical name: 3-methyl-2-(1-(p-tolyl)vinyl)quinazolin-4(3H)-one
• Formula: C18 H16 N2 O
• Calculated formula: C18 H16 N2 O
• SMILES: O=c1n(c(nc2c1cccc2)C(=C)c1ccc(cc1)C)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: 14.6277 ± 0.0013 Å
• b: 11.2274 ± 0.001 Å
• c: 9.0326 ± 0.0007 Å
• α: 90°
• β: 92.402 ± 0.004°
• γ: 90°
• Cell volume: 1482.1 ± 0.2 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No