Information card for entry 1542376

Structure parameters

• Formula: C9 H8 Br N S
• Calculated formula: C9 H8 Br N S
• Title of publication: Aqueous Compatible Protocol to Both Alkyl and Aryl Thioamide Synthesis.
• Authors of publication: Wei, Jianpeng; Li, Yiming; Jiang, Xuefeng
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 340 - 343
• a: 12.7114 ± 0.001 Å
• b: 7.4836 ± 0.0006 Å
• c: 10.6854 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1016.47 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No