Information card for entry 1542567

Structure parameters

• Formula: C21 H17 N3 O
• Calculated formula: C21 H17 N3 O
• SMILES: O(c1ccc(cc1)c1nc(n(n1)c1ccccc1)c1ccccc1)C
• Title of publication: I2-Catalyzed Oxidative Coupling Reactions of Hydrazones and Amines and the Application in the Synthesis of 1,3,5-Trisubstituted 1,2,4-Triazoles.
• Authors of publication: Chen, Zhengkai; Li, Hongli; Dong, Weipeng; Miao, Maozhong; Ren, Hongjun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1334 - 1337
• a: 17.9422 ± 0.0011 Å
• b: 9.9101 ± 0.0007 Å
• c: 19.1301 ± 0.0011 Å
• α: 90°
• β: 99.879 ± 0.005°
• γ: 90°
• Cell volume: 3351.1 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0645
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No