Information card for entry 4022342

Structure parameters

• Formula: C22 H12 F3 N S
• Calculated formula: C13 H8 F2.5 N0.5 S0.5
• Title of publication: Cascade Radical Reactions via α-(Arylsulfanyl)imidoyl Radicals: Competitive [4 + 2] and [4 + 1] Radical Annulations of Alkynyl Isothiocyanates with Aryl Radicals
• Authors of publication: Luisa Benati; Gianluca Calestani; Rino Leardini; Matteo Minozzi; Daniele Nanni; Piero Spagnolo; Samantha Strazzari; Giuseppe Zanardi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 3454 - 3464
• a: 11.347 ± 0.002 Å
• b: 7.126 ± 0.002 Å
• c: 21.266 ± 0.003 Å
• α: 90 ± 0°
• β: 90 ± 0°
• γ: 90 ± 0°
• Cell volume: 1719.5 ± 0.6 ų
• Cell temperature: 22 K
• Ambient diffraction temperature: 22 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.1421
• Weighted residual factors for significantly intense reflections: 0.1138
• Goodness-of-fit parameter for all reflections: 0.855
• Goodness-of-fit parameter for significantly intense reflections: 1.159
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No