Information card for entry 7053031

Structure parameters

• Formula: C21 H13 F N4 O3
• Calculated formula: C21 H13 F N4 O3
• SMILES: c1(ccccc1)C(=O)c1c(c2ccccc2)nn(c2c(cc(cc2)N(=O)=O)F)n1
• Title of publication: One-pot synthesis of 2,4,5-trisubstituted 1,2,3-triazoles through the cascade reactions of acid chlorides, terminal acetylenes, sodium azide and aryl halides
• Authors of publication: Liu, Xiang; Li, Jihui; Chen, Baohua
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 4
• Pages of publication: 965
• a: 7.2673 ± 0.0008 Å
• b: 33.408 ± 0.003 Å
• c: 7.3747 ± 0.0008 Å
• α: 90°
• β: 98.931 ± 0.005°
• γ: 90°
• Cell volume: 1768.8 ± 0.3 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: 0.068
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.403
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No