Information card for entry 1513251

Structure parameters

• Formula: C14 H18 N2 O
• Calculated formula: C14 H18 N2 O
• SMILES: O=C1NC2(Nc3c1cccc3)CCCCCC2
• 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: 39.9096 ± 0.0012 Å
• b: 11.2986 ± 0.0003 Å
• c: 29.634 ± 0.001 Å
• α: 90°
• β: 131.752 ± 0.003°
• γ: 90°
• Cell volume: 9969 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1502644
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No