Information card for entry 7150140

Structure parameters

• Formula: C16 H14 F3 N3 O3 S
• Calculated formula: C16 H14 F3 N3 O3 S
• SMILES: n1cc(ccc1N1C(CC(=N1)c1ccccc1)(C(F)(F)F)O)S(=O)(=O)C
• 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: 8.3741 ± 0.0005 Å
• b: 19.8459 ± 0.0013 Å
• c: 10.4665 ± 0.0007 Å
• α: 90°
• β: 108.845 ± 0.001°
• γ: 90°
• Cell volume: 1646.2 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No