Information card for entry 1554842

Structure parameters

• Formula: C22 H18 F N3 O2 S
• Calculated formula: C22 H18 F N3 O2 S
• SMILES: S(=O)(=O)(n1nc(cc1Nc1ccc(F)cc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: I₂-TBHP-catalyzed oxidative cross-coupling of N-sulfonyl hydrazones and isocyanides to 5-aminopyrazoles.
• Authors of publication: Senadi, Gopal Chandru; Hu, Wan-Ping; Lu, Ting-Yi; Garkhedkar, Amol Milind; Vandavasi, Jaya Kishore; Wang, Jeh-Jeng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1521 - 1524
• a: 15.7629 ± 0.0008 Å
• b: 11.6907 ± 0.0005 Å
• c: 10.7408 ± 0.0007 Å
• α: 90°
• β: 100.958 ± 0.005°
• γ: 90°
• Cell volume: 1943.22 ± 0.18 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No