Information card for entry 1553633

Structure parameters

• Formula: C29 H25 N3
• Calculated formula: C29 H25 N3
• SMILES: c1c(c2c(c3ccc(cc3)C)cccc2c2ccc(C)cc2)nnn1Cc1ccccc1
• Title of publication: Pd-catalyzed selective N(3)-ortho C‒H arylation of 1,4-disubstituted 1,2,3-triazoles
• Authors of publication: Zhao, Fen; Liu, Yaowen; Yang, Shu; Xie, Kai; Jiang, Yubo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1112
• a: 5.768 ± 0.002 Å
• b: 9.924 ± 0.004 Å
• c: 20.463 ± 0.007 Å
• α: 100.063 ± 0.004°
• β: 91.086 ± 0.004°
• γ: 92.46 ± 0.004°
• Cell volume: 1151.8 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No