Information card for entry 4022344

Structure parameters

• Formula: C21 H12 Cl N S
• Calculated formula: C21 H12 Cl N S
• SMILES: Clc1cc2sc3nc4c(c3c(c2cc1)c1ccccc1)cccc4
• 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: 6.976 ± 0.001 Å
• b: 21.822 ± 0.004 Å
• c: 10.444 ± 0.002 Å
• α: 90 ± 0°
• β: 92.7 ± 0.06°
• γ: 90 ± 0°
• Cell volume: 1588.1 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections: 0.3317
• Weighted residual factors for significantly intense reflections: 0.2502
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.164
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No