Information card for entry 4026642

Structure parameters

• Formula: C20 H14 N2 O2
• Calculated formula: C20 H14 N2 O2
• SMILES: n12nc(c(c1cccc2)OC(=O)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of 2- and 2,3-Substituted Pyrazolo[1,5-a]pyridines: Scope and Mechanistic Considerations of a Domino Direct Alkynylation and Cyclization of N-Iminopyridinium Ylides Using Alkenyl Bromides, Alkenyl Iodides, and Alkynes
• Authors of publication: James J. Mousseau; James A. Bull; Carolyn L. Ladd; Angélique Fortier; Daniela Sustac Roman; André B. Charette
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8243 - 8261
• a: 3.9864 ± 0.0003 Å
• b: 21.6026 ± 0.0015 Å
• c: 17.7499 ± 0.0014 Å
• α: 90°
• β: 93.004 ± 0.005°
• γ: 90°
• Cell volume: 1526.5 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No