Information card for entry 7116830

Structure parameters

• Formula: C18 H13 N3 O
• Calculated formula: C18 H13 N3 O
• SMILES: c1(=O)c2cccc(c3ccccc3)n2nn1c1ccccc1
• Title of publication: Copper-catalyzed aerobic carboxygenation and N-arylation of [1,2,3]triazolo[1,5-a]pyridines towards pyridinium triazolinone ylides
• Authors of publication: Sreekumar Pankajakshan; Zhi Guang Chng; Rakesh Ganguly; Teck Peng Loh
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5929
• a: 8.3217 ± 0.0006 Å
• b: 9.5453 ± 0.0006 Å
• c: 17.1799 ± 0.0011 Å
• α: 90°
• β: 100.577 ± 0.003°
• γ: 90°
• Cell volume: 1341.47 ± 0.15 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.1005
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No