Information card for entry 7154174

Structure parameters

• Formula: C5 H4.5 Cl0.25 F0.75 N0.5 O1.25 S0.5
• Calculated formula: C20 H18 Cl F3 N2 O5 S2
• SMILES: S(=O)(=O)(N([n+]1ccccc1C)c1ccc(Cl)cc1)c1ccc(cc1)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Exploiting the narrow gap of rearrangement between the substituents in the vicinal disubstitution reactions of diaryliodonium salts with pyridine N-sulfonamidates.
• Authors of publication: Wang, Yong; Li, Ming; Wen, Lirong; Jing, Peng; Su, Xiang; Chen, Chao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 751 - 763
• a: 8.6089 ± 0.0017 Å
• b: 8.8898 ± 0.0018 Å
• c: 15.632 ± 0.003 Å
• α: 98.35 ± 0.03°
• β: 96.13 ± 0.03°
• γ: 104.16 ± 0.03°
• Cell volume: 1135 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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 significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2084
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No