Information card for entry 1503050

Structure parameters

• Formula: C23 H17 N3
• Calculated formula: C23 H17 N3
• SMILES: n1n(ncc1c1ccccc1)C(C#Cc1ccccc1)c1ccccc1
• Title of publication: Iron-catalyzed C-O bond activation for the synthesis of propargyl-1,2,3-triazoles and 1,1-bis-triazoles.
• Authors of publication: Yan, Wuming; Wang, Qiaoyi; Chen, Yunfeng; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3308 - 3311
• a: 15.3847 ± 0.0012 Å
• b: 5.6909 ± 0.0004 Å
• c: 40.749 ± 0.003 Å
• α: 90°
• β: 96.166 ± 0.001°
• γ: 90°
• Cell volume: 3547 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No