Information card for entry 4022345

Structure parameters

• Formula: C22 H15 N O S
• Calculated formula: C22 H15 N O S
• SMILES: s1c2cc(OC)ccc2c(c2c3ccccc3nc12)c1ccccc1
• 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: 10.788 ± 0.002 Å
• b: 9.72 ± 0.002 Å
• c: 9.567 ± 0.001 Å
• α: 113.26 ± 0.03°
• β: 105.57 ± 0.04°
• γ: 102.19 ± 0.03°
• Cell volume: 828.9 ± 0.5 ų
• Cell temperature: 22 K
• Ambient diffraction temperature: 22 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections: 0.2366
• Weighted residual factors for significantly intense reflections: 0.2045
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.181
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No