X-RAY STRUCTURE AND MOLECULAR MECHANICS CALCULA-TIONS OF N-(2-CHLOROPHENYL)-2-PYRIDINECAR-BOTHIOAMID

• 出 处: 结构化学
• 发表日期: 1992年01期
• 关键词: intermolecular monoclinic bonds conformation contacts benzene substituent packin

C12H9N2SCl, Mr= 248. 74, monoclinic, P21/n, a = 3. 902(2), b = 11.547(1), c = 25. 132(4)(?), β =93. 71(2)°, V = 1131. 1(?)3, Z = 4, Dc = 1.461, Do= 1. 45gcm-3, λ(MoKα) = 0, 71073A, μ = 4.84cm-1, F(000) = 512, R = 0. 041 for 1755 unique observed reflections. In comparison of the title molecular structure with that of N-(2-methylphenyl)-2-Pyridinecarbothipamide, the difference is insignificant. Intramolecular hydrogen bonds and short contacts are formed to the utmost extent, and the intermolecular hydrogen bonds such as C - H… S and C-H…Cl play an important role in the molecular packing. Molecular mechanics calculations (MMPM) is informative on the feature of the molecular conformation observed.

C12H9N2SCl, Mr = 248. 74, monoclinic, P21 / n, a = 3. 902 (2), b = 11.547 (1), c = 25.132 (4) ° = V, V = 1131.1 (?) 3, Z = 4, Dc = 1.461, Do = 1.45gcm- 3, λ (MoKα) = 0, 71073A, μ = 4.84cm-1, F , R = 0. 041 for 1755 unique observed reflections. Intramolecular hydrogen bonds and short contacts are formed to the utmost extent, and the intermolecular hydrogen bonds such as C - H ... S and CH ... Cl play an important role in the molecular packing. Molecular mechanics calculations (MMPM) is informative on the feature of the molecular conformation observed.