Information card for entry 7115426

Structure parameters

• Formula: C19 H17 F N2 O2
• Calculated formula: C19 H17 F N2 O2
• SMILES: Fc1ccc(NC=O)c(c1)C1=NOC(C21CC2)c1ccc(cc1)C
• Title of publication: An unexpected copper(II)-catalyzed three-component reaction of quinazoline 3-oxide, alkylidenecyclopropane, and water
• Authors of publication: Yuanyuan An; Danqing Zheng; Jie Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9165
• a: 7.512 ± 0.003 Å
• b: 16.751 ± 0.006 Å
• c: 26.703 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3360 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No