Information card for entry 7130709

Structure parameters

• Formula: C9 H15 N S
• Calculated formula: C9 H15 N S
• Title of publication: Preparation of thioamides from alkyl bromides, nitriles, and hydrogen sulfide through a thio-Ritter-type reaction
• Authors of publication: Tang, Shi-Zhong; Xiang, Kai; Ye, Rui; Chen, Meng-En; Yu, Jian-Chang; He, Zhi-Juan; Zhang, Fu-Min
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.6856 ± 0.0003 Å
• b: 9.205 ± 0.0002 Å
• c: 10.7124 ± 0.0002 Å
• α: 90°
• β: 118.687 ± 0.003°
• γ: 90°
• Cell volume: 924.35 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No