Information card for entry 4037005

Structure parameters

• Chemical name: Methyl 4-[1-(2-methyl-1,1-dioxido-4-tosyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazin-3-yl)vinyl]benzoate
• Formula: C25 H24 N2 O6 S2
• Calculated formula: C25 H24 N2 O6 S2
• SMILES: S1(=O)(=O)N(C(N(S(=O)(=O)c2ccc(cc2)C)c2c1cccc2)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: 12.154 ± 0.005 Å
• b: 22.713 ± 0.008 Å
• c: 8.812 ± 0.003 Å
• α: 90°
• β: 100.95 ± 0.02°
• γ: 90°
• Cell volume: 2388.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.1002
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No