Information card for entry 4037007

Structure parameters

• Chemical name: methyl 4-(1-(3-methyl-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)vinyl)benzoate
• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• SMILES: O=C1N(C(Nc2c1cccc2)C(=C)c1ccc(cc1)C(=O)OC)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: 7.0264 ± 0.0013 Å
• b: 14.456 ± 0.003 Å
• c: 15.504 ± 0.003 Å
• α: 90°
• β: 93.11 ± 0.012°
• γ: 90°
• Cell volume: 1572.5 ± 0.5 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: 0.0718
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No