Syntheses and Crystal Structures of Two New Binary Cocrystals of 3-Methyl-4-nitro-pyridine-N-oxide with o-Nitrobenzoic Acid and 3,5-Dinitrosalicylic Acid  

作　　者：祖丽皮亚.阿布力孜 赵芳华 车云霞 

机构地区：[1]College of Life and Chemistry, Xinjiang Normal University [2]Department of Chemistry, Nankai University Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China; Xinjiang Normal Univ, Coll Life & Chem, Urumqi 830054, Peoples R China

出　　处：《Chinese Journal of Structural Chemistry》2010年第11期1652-1657,共6页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China (No. 50872057)

摘　　要：Two new binary cocrystals formulated as POM·NBA 1 and POM·DNSA 2 （POM = 3-methyl-4-nitro-pyridine-N-oxide, NBA = o-nitrobenzoic acid, DNSA = 3,5-dinitrosalicylic acid） have been successfully synthesized and characterized by elemental analysis, IR and X-ray single- crystal diffraction analysis. The crystal of 1 crystallizes in triclinic, space group P1, with a = 7.621（4）, b = 7.816（4）, c = 11.702（5） , α = 87.957（10）, β = 83.642（10）, γ = 81.535（10）o, C13H11N3O7, Z = 2, Mr = 321.25, V = 685.1（6） 3, Dc = 1.557 g/cm3, F（000） = 332, μ = 0.129 mm-1, the final R = 0.0632 and wR = 0.0831. The crystal of 2 crystallizes in monoclinic, space group P21/c with a = 14.910（9）, b = 5.904（3）, c =19.321（12） , β = 110.583（10）o, C13H10N4O10, Z = 4, Mr = 382.25, V = 1592.1（16） 3, Dc = 1.595 g/cm3, F（000） = 784, μ = 0.140 mm-1, the final R = 0.0598 and wR = 0.1589. Further structure analysis reveals that the POM with NBA and DNSA molecules in 1 and 2 are linked into 3D structures by the combination of strong O-H…O and weak C-H…O hydrogen bonds, π…π stackings and diverse short contacts, in which different C-H…O weak hydrogen bonds may play a key role in constructing the network structures.Two new binary cocrystals formulated as POM·NBA 1 and POM·DNSA 2 （POM = 3-methyl-4-nitro-pyridine-N-oxide, NBA = o-nitrobenzoic acid, DNSA = 3,5-dinitrosalicylic acid） have been successfully synthesized and characterized by elemental analysis, IR and X-ray single- crystal diffraction analysis. The crystal of 1 crystallizes in triclinic, space group P1, with a = 7.621（4）, b = 7.816（4）, c = 11.702（5） , α = 87.957（10）, β = 83.642（10）, γ = 81.535（10）o, C13H11N3O7, Z = 2, Mr = 321.25, V = 685.1（6） 3, Dc = 1.557 g/cm3, F（000） = 332, μ = 0.129 mm-1, the final R = 0.0632 and wR = 0.0831. The crystal of 2 crystallizes in monoclinic, space group P21/c with a = 14.910（9）, b = 5.904（3）, c =19.321（12） , β = 110.583（10）o, C13H10N4O10, Z = 4, Mr = 382.25, V = 1592.1（16） 3, Dc = 1.595 g/cm3, F（000） = 784, μ = 0.140 mm-1, the final R = 0.0598 and wR = 0.1589. Further structure analysis reveals that the POM with NBA and DNSA molecules in 1 and 2 are linked into 3D structures by the combination of strong O-H…O and weak C-H…O hydrogen bonds, π…π stackings and diverse short contacts, in which different C-H…O weak hydrogen bonds may play a key role in constructing the network structures.

关 键 词：POM NBA DNSA HYDROGENBOND short contacts crystal structure 

分 类 号：O621.1[理学—有机化学]