Information card for entry 7157907

Structure parameters

• Formula: C18 H15 Br N2 O S
• Calculated formula: C18 H15 Br N2 O S
• Title of publication: K₂S₂O₈-mediated regio- and stereo-selective thiocyanation of enamides with NH₄SCN.
• Authors of publication: Gu, Qingyun; Wang, Qiyang; Dai, Wenjing; Wang, Xin; Ban, Yingguo; Liu, Tianqing; Zhao, Yu; Zhang, Yanan; Ling, Yong; Zeng, Xiaobao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2512 - 2516
• a: 10.6922 ± 0.0006 Å
• b: 8.9341 ± 0.0008 Å
• c: 17.5905 ± 0.0013 Å
• α: 90°
• β: 98.505 ± 0.006°
• γ: 90°
• Cell volume: 1661.9 ± 0.2 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 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: 0.0607
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No