Information card for entry 7116831

Structure parameters

• Formula: C12 H9 N3 O
• Calculated formula: C12 H9 N3 O
• SMILES: c1cccc2c(=O)n(c3ccccc3)nn12
• 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: 11.477 ± 0.003 Å
• b: 8.789 ± 0.002 Å
• c: 19.955 ± 0.006 Å
• α: 90°
• β: 103.778 ± 0.008°
• γ: 90°
• Cell volume: 1955 ± 0.9 ų
• Cell temperature: 443 ± 2 K
• Ambient diffraction temperature: 443 ± 2 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: 0.0781
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No