Information card for entry 1545199

Structure parameters

• Formula: C16 H16 Cl N O
• Calculated formula: C16 H16 Cl N O
• Title of publication: Desulfurative Chlorination of Alkyl Phenyl Sulfides.
• Authors of publication: Canestrari, Daniele; Lancianesi, Stefano; Badiola, Eider; Strinna, Chiara; Ibrahim, Hasim; Adamo, Mauro F. A.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 918 - 921
• a: 28.4985 ± 0.0009 Å
• b: 11.4777 ± 0.0004 Å
• c: 9.0995 ± 0.0003 Å
• α: 90°
• β: 103.188 ± 0.001°
• γ: 90°
• Cell volume: 2897.92 ± 0.17 ų
• Cell temperature: 215 ± 2 K
• Ambient diffraction temperature: 215 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No