Information card for entry 7158883

Structure parameters

• Formula: C16 H12 O S
• Calculated formula: C16 H12 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: 7.0327 ± 0.0012 Å
• b: 7.7486 ± 0.0014 Å
• c: 11.892 ± 0.002 Å
• α: 84.539 ± 0.009°
• β: 79.04 ± 0.009°
• γ: 76.596 ± 0.009°
• Cell volume: 618 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2128
• Weighted residual factors for all reflections included in the refinement: 0.2405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No