Information card for entry 1502645

Structure parameters

• Formula: C12 H14 N2 O S
• Calculated formula: C12 H14 N2 O S
• SMILES: S1CCC2(Nc3c(C(=O)N2)cccc3)CC1
• Title of publication: Facile Method for the Combinatorial Synthesis of 2,2-Disubstituted Quinazolin-4(1H)-one Derivatives Catalyzed by Iodine in Ionic Liquids
• Authors of publication: Wang, Xiang-Shan; Yang, Ke; Zhou, Jie; Tu, Shu-Jiang
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 417 - 421
• a: 6.9285 ± 0.0002 Å
• b: 14.9028 ± 0.0004 Å
• c: 10.7454 ± 0.0003 Å
• α: 90°
• β: 94.45 ± 0.002°
• γ: 90°
• Cell volume: 1106.16 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0599
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No