Information card for entry 4035716

Structure parameters

• Formula: C15 H11 F N4 O
• Calculated formula: C15 H11 F N4 O
• SMILES: c1(cccc2c1nc(c1c2[nH]nn1)c1ccccc1)F.O
• Title of publication: Copper-Catalyzed Multicomponent Domino Reaction of 2-Bromobenzaldehydes, Aryl Methyl Ketones, and Sodium Azide: Access to 1 H-[1,2,3]Triazolo[4,5- c]quinoline Derivatives.
• Authors of publication: Xu, Cheng; Jiang, Shi-Fen; Wu, Yan-Dong; Jia, Feng-Cheng; Wu, An-Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14802 - 14810
• a: 7.524 ± 0.006 Å
• b: 8.604 ± 0.007 Å
• c: 10.117 ± 0.009 Å
• α: 78.717 ± 0.013°
• β: 80.118 ± 0.013°
• γ: 84.188 ± 0.013°
• Cell volume: 631.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No