Information card for entry 4029363

Structure parameters

• Formula: C22 H16 Cl N3 O
• Calculated formula: C22 H16 Cl N3 O
• SMILES: Clc1ccc(cc1)c1n(nnc1C(=O)c1ccccc1)Cc1ccccc1
• Title of publication: Ce(OTf)3-Catalyzed [3 + 2] Cycloaddition of Azides with Nitroolefins: Regioselective Synthesis of 1,5-Disubstituted 1,2,3-Triazoles.
• Authors of publication: Wang, Ying-Chun; Xie, Yu-Yang; Qu, Hong-En; Wang, Heng-Shan; Pan, Ying-Ming; Huang, Fu-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4463 - 4469
• a: 9.038 ± 0.003 Å
• b: 12.131 ± 0.005 Å
• c: 9.119 ± 0.004 Å
• α: 90°
• β: 113.364 ± 0.006°
• γ: 90°
• Cell volume: 917.8 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.2078
• Weighted residual factors for all reflections included in the refinement: 0.2093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No