Information card for entry 7158882

Structure parameters

• Formula: C15 H9 Cl O S
• Calculated formula: C15 H9 Cl O S
• Title of publication: Cu-Catalyzed and iodine mediated synthesis of thioaurones via in situ C–S bond generation using xanthate as a sulfur surrogate
• Authors of publication: Soundarya, Palanisamy; Sekar, Govindasamy
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 21.345 ± 0.003 Å
• b: 3.9444 ± 0.0005 Å
• c: 14.7541 ± 0.0019 Å
• α: 90°
• β: 100.455 ± 0.005°
• γ: 90°
• Cell volume: 1221.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No