Information card for entry 7130292

Structure parameters

• Formula: C18 H14 Br N O2 S2
• Calculated formula: C18 H14 Br N O2 S2
• Title of publication: Catalytic (3 + 2) umpolung annulations of α-thioacyl carbenes with aryl isothiocyanates
• Authors of publication: Dong, Ziyang; Ma, Meng-Yao; Xu, Jiaxi; Yang, Zhanhui
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.3517 ± 0.0004 Å
• b: 20.2201 ± 0.001 Å
• c: 11.9402 ± 0.0005 Å
• α: 90°
• β: 91.625 ± 0.004°
• γ: 90°
• Cell volume: 1774.22 ± 0.15 ų
• Cell temperature: 116.1 ± 0.1 K
• Ambient diffraction temperature: 116.1 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No