Information card for entry 4032861

Structure parameters

• Common name: PSJ-2510-up
• Formula: C17 H13 F3 N2 O2
• Calculated formula: C17 H13 F3 N2 O2
• SMILES: c12c(cccn1c(C(=O)OCC(F)(F)F)c(c1ccccc1)n2)C
• Title of publication: Synthesis of Imidazopyridines via Copper-Catalyzed, Formal Aza-[3 + 2] Cycloaddition Reaction of Pyridine Derivatives with α-Diazo Oxime Ethers.
• Authors of publication: Park, Sangjune; Kim, Hyunseok; Son, Jeong-Yu; Um, Kyusik; Lee, Sooho; Baek, Yonghyeon; Seo, Boram; Lee, Phil Ho
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10209 - 10218
• a: 10.4633 ± 0.0002 Å
• b: 52.1683 ± 0.0012 Å
• c: 9.0153 ± 0.0002 Å
• α: 90°
• β: 105.651 ± 0.0012°
• γ: 90°
• Cell volume: 4738.57 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1725
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No