Information card for entry 7150141

Structure parameters

• Formula: C16 H11 F3 N2
• Calculated formula: C16 H11 F3 N2
• Title of publication: New hydroxy-pyrazoline intermediates, subtle regio-selectivity and relative reaction rate variations observed during acid catalyzed and neutral pyrazole cyclization.
• Authors of publication: Norris, Timothy; Colon-Cruz, Roberto; Ripin, David H. B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1844 - 1849
• a: 8.46 ± 0.001 Å
• b: 16.282 ± 0.002 Å
• c: 10.706 ± 0.001 Å
• α: 90°
• β: 107.52 ± 0.01°
• γ: 90°
• Cell volume: 1406.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0818
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No