Information card for entry 1545456

Structure parameters

• Formula: C21 H17 Cl O S
• Calculated formula: C21 H17 Cl O S
• SMILES: Cl[C@H](C(=O)c1ccccc1)[C@H](Sc1ccccc1)c1ccccc1.Cl[C@@H](C(=O)c1ccccc1)[C@@H](Sc1ccccc1)c1ccccc1
• 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: 20.6221 ± 0.0009 Å
• b: 5.5829 ± 0.0002 Å
• c: 16.5354 ± 0.0007 Å
• α: 90°
• β: 112.431 ± 0.001°
• γ: 90°
• Cell volume: 1759.7 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0355
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No