Information card for entry 4022343

Structure parameters

• Formula: C21 H12 Cl N S
• Calculated formula: C21 H12 Cl N S
• SMILES: s1c2ccc(Cl)cc2c(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: 10.708 ± 0.003 Å
• b: 17.02 ± 0.004 Å
• c: 9.897 ± 0.002 Å
• α: 90 ± 0°
• β: 114.51 ± 0.05°
• γ: 90 ± 0°
• Cell volume: 1641.2 ± 1 ų
• Cell temperature: 22 K
• Ambient diffraction temperature: 22 K
• Number of distinct elements: 5
• 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: 0.2171
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.2738
• Weighted residual factors for significantly intense reflections: 0.0672
• Goodness-of-fit parameter for all reflections: 0.722
• Goodness-of-fit parameter for significantly intense reflections: 0.99
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No