Information card for entry 7150138

Structure parameters

• Formula: C16 H13 F2 N3 O2 S
• Calculated formula: C16 H13 F2 N3 O2 S
• SMILES: S(=O)(=O)(c1ccc(nc1)n1nc(cc1c1ccccc1)C(F)F)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: 10.614 ± 0.002 Å
• b: 7.484 ± 0.001 Å
• c: 20.523 ± 0.003 Å
• α: 90°
• β: 96.25 ± 0.01°
• γ: 90°
• Cell volume: 1620.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No