Information card for entry 1529503

Structure parameters

• Formula: C25 H22 Cl3 F3 N2 O2 S
• Calculated formula: C25 H22 Cl3 F3 N2 O2 S
• SMILES: ClC(Cl)Cl.S(=O)(=O)(N1N=C(c2ccccc2)CC1(c1ccccc1)CC(F)(F)F)c1ccc(cc1)C
• Title of publication: Photocatalytic Radical Trifluoromethylation/Cyclization Cascade: Synthesis of CF3-Containing Pyrazolines and Isoxazolines.
• Authors of publication: Wei, Qiang; Chen, Jia-Rong; Hu, Xiao-Qiang; Yang, Xiao-Chen; Lu, Bin; Xiao, Wen-Jing
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4464 - 4467
• a: 8.374 ± 0.003 Å
• b: 10.228 ± 0.004 Å
• c: 16.064 ± 0.007 Å
• α: 99.954 ± 0.007°
• β: 98.372 ± 0.007°
• γ: 101.416 ± 0.007°
• Cell volume: 1305.1 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No