Information card for entry 1508731

Structure parameters

• Chemical name: 2-[1,2,3]Triazol-1-yl-1H-indole
• Formula: C10 H8 N4
• Calculated formula: C10 H8 N4
• SMILES: c12ccccc1cc([nH]2)n1ccnn1
• Title of publication: Highly Regioselective C-N Bond Formation through C-H Azolation of Indoles Promoted by Iodine in Aqueous Media.
• Authors of publication: Wu, Wen-Bin; Huang, Jing-Mei
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5832 - 5835
• a: 7.4156 ± 0.0005 Å
• b: 8.8137 ± 0.0006 Å
• c: 13.4503 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 879.1 ± 0.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No