The title adduct imidazolium 3,5-dinitrobenzoate has been synthesized in aqueous solution and characterized by elemental analyses, IR spectrum and X-ray crystallography. The title compound belongs to monoclinic, space...The title adduct imidazolium 3,5-dinitrobenzoate has been synthesized in aqueous solution and characterized by elemental analyses, IR spectrum and X-ray crystallography. The title compound belongs to monoclinic, space group P21/n with a = 7.5540（9）, b = 21.333（2）, c = 7.7823（9）A, β = 102.741（2）^o, C10H8N4O6, Mr = 280.20, V= 1223.3（2）A^3, Z = 4, Dc = 1.521 g/cm^3, F（000） = 576, p = 0.129 mm^-1, the final R = 0.0433 and wR = 0.1092 for 2001 observed reflections with I 〉 2a（I）. The structural analysis indicates the component ions are linked by N-H...O hydrogen bonds into an infinite one-dimensional C2^2 （8） chain parallel to the [1 0 -1] direction. Moreover, the theoretical investigations of the title compound with HF/6-31G（d） method were performed, and its stability, frontier molecular orbital composition and Mulliken charge distribution were also discussed.展开更多
The title adduct （C9H11N3O6, Mr= 257.21） was synthesized and it crystallizes in orthorhombic, space group P212121 with a = 5.8835（19）, b =9.517（3）, c = 20.399（6） A, V= 1142.2（6） ,A^3 Z = 4, Dc= 1.496 g/cm^3...The title adduct （C9H11N3O6, Mr= 257.21） was synthesized and it crystallizes in orthorhombic, space group P212121 with a = 5.8835（19）, b =9.517（3）, c = 20.399（6） A, V= 1142.2（6） ,A^3 Z = 4, Dc= 1.496 g/cm^3, F（000） = 536,μ（MoKα） = 0.128 mm^-1, the final R = 0.0396 and wR = 0.0800 for 1047 observed reflections with I 〉 2σ（I）. The compound is a 1：1 adduct of dimethylamine and 3,5-dinitrobenzoic acid which are linked by hydrogen bonds to form a two-dimensional network. The dimethylamine is protonated at the nitrogen atom with the proton from the carboxyl of 3,5- dinitrobenzoic acid.展开更多
The efficient cycloaddition reactions were carried out to afford the novel 3,5-disubstituted-dihydroisoxazoles from methyl undec-10-enoate and isoxazoles, triazole and tetrazolo-triazole from methyl undec-10-ynoate. T...The efficient cycloaddition reactions were carried out to afford the novel 3,5-disubstituted-dihydroisoxazoles from methyl undec-10-enoate and isoxazoles, triazole and tetrazolo-triazole from methyl undec-10-ynoate. The reactions occurred under relatively mild conditions and afforded the desired products in good yields.展开更多
The title compound （C2H7NO·C7H4N2O6） has been obtained by the reaction of ethanolamine with 3,5-dinitrobenzoic acid in deionized water at room temperature. The crystal crystallizes in orthorhombic, space group ...The title compound （C2H7NO·C7H4N2O6） has been obtained by the reaction of ethanolamine with 3,5-dinitrobenzoic acid in deionized water at room temperature. The crystal crystallizes in orthorhombic, space group P212121 with a = 6.048（2）, b = 9.146（3）, c = 21.955（7） A^°, C9H11N3O7, Mr = 273.21, Z = 4, V= 1214.3（7） , A^°3, Dc = 1.494 g/cm^3, F（000） = 568,μ（MoKα） = 0.131 mm^-1, R1 = 0.0338 and wR2 = 0.0497. The new organic adduct is composed of one ethanolamine and one 3,5-dinitrobenzoic acid, which are linked up by O-H…O and N-H…O types of hydrogen bonds to form a nine-membered ring and an eleven-membered ring, extending into a one-dimensional network structure.展开更多
The title compound nicotinic acid3,5-dinitrobenzoic acid (NDNT) has been obtained by the reaction of nicotinic acid with 3,5-dinitrobenzoic acid in deionic water at room temperature. The crystal is of monoclinic, spac...The title compound nicotinic acid3,5-dinitrobenzoic acid (NDNT) has been obtained by the reaction of nicotinic acid with 3,5-dinitrobenzoic acid in deionic water at room temperature. The crystal is of monoclinic, space group P21/n with a = 14.053(6), b = 5.046(2), c = 20.105(8) ? ?= 103.573(8)? C13H9N3O8, Mr = 335.23, Z = 4, V = 1385.8(10) 3, Dc = 1.607 g/cm3, (MoK? = 0.137 mm-1, F(000) = 688, R = 0.0435 and wR = 0.0993 for 1239 observed reflections (I > 2(I)). In the crystals, the asymmetric unit contains one nicotinic acid (C6H5NO2) and one 3,5- dinitrobenzoic acid (C7H4N2O6) molecules which are linked by some hydrogen bonds to form a twenty-membered hydrogen-bonded ring and an extended linear structure.展开更多
基金Basic Research Foundation for Natural Science of Henan University (No. 04YBRW053)
文摘The title adduct imidazolium 3,5-dinitrobenzoate has been synthesized in aqueous solution and characterized by elemental analyses, IR spectrum and X-ray crystallography. The title compound belongs to monoclinic, space group P21/n with a = 7.5540（9）, b = 21.333（2）, c = 7.7823（9）A, β = 102.741（2）^o, C10H8N4O6, Mr = 280.20, V= 1223.3（2）A^3, Z = 4, Dc = 1.521 g/cm^3, F（000） = 576, p = 0.129 mm^-1, the final R = 0.0433 and wR = 0.1092 for 2001 observed reflections with I 〉 2a（I）. The structural analysis indicates the component ions are linked by N-H...O hydrogen bonds into an infinite one-dimensional C2^2 （8） chain parallel to the [1 0 -1] direction. Moreover, the theoretical investigations of the title compound with HF/6-31G（d） method were performed, and its stability, frontier molecular orbital composition and Mulliken charge distribution were also discussed.
基金This work was supported by the National Natural Science Foundation of China (50572040)
文摘The title adduct （C9H11N3O6, Mr= 257.21） was synthesized and it crystallizes in orthorhombic, space group P212121 with a = 5.8835（19）, b =9.517（3）, c = 20.399（6） A, V= 1142.2（6） ,A^3 Z = 4, Dc= 1.496 g/cm^3, F（000） = 536,μ（MoKα） = 0.128 mm^-1, the final R = 0.0396 and wR = 0.0800 for 1047 observed reflections with I 〉 2σ（I）. The compound is a 1：1 adduct of dimethylamine and 3,5-dinitrobenzoic acid which are linked by hydrogen bonds to form a two-dimensional network. The dimethylamine is protonated at the nitrogen atom with the proton from the carboxyl of 3,5- dinitrobenzoic acid.
文摘The efficient cycloaddition reactions were carried out to afford the novel 3,5-disubstituted-dihydroisoxazoles from methyl undec-10-enoate and isoxazoles, triazole and tetrazolo-triazole from methyl undec-10-ynoate. The reactions occurred under relatively mild conditions and afforded the desired products in good yields.
基金This project was supported by the Innovation Foundation for College Students of Nankai University
文摘The title compound （C2H7NO·C7H4N2O6） has been obtained by the reaction of ethanolamine with 3,5-dinitrobenzoic acid in deionized water at room temperature. The crystal crystallizes in orthorhombic, space group P212121 with a = 6.048（2）, b = 9.146（3）, c = 21.955（7） A^°, C9H11N3O7, Mr = 273.21, Z = 4, V= 1214.3（7） , A^°3, Dc = 1.494 g/cm^3, F（000） = 568,μ（MoKα） = 0.131 mm^-1, R1 = 0.0338 and wR2 = 0.0497. The new organic adduct is composed of one ethanolamine and one 3,5-dinitrobenzoic acid, which are linked up by O-H…O and N-H…O types of hydrogen bonds to form a nine-membered ring and an eleven-membered ring, extending into a one-dimensional network structure.
文摘The title compound nicotinic acid3,5-dinitrobenzoic acid (NDNT) has been obtained by the reaction of nicotinic acid with 3,5-dinitrobenzoic acid in deionic water at room temperature. The crystal is of monoclinic, space group P21/n with a = 14.053(6), b = 5.046(2), c = 20.105(8) ? ?= 103.573(8)? C13H9N3O8, Mr = 335.23, Z = 4, V = 1385.8(10) 3, Dc = 1.607 g/cm3, (MoK? = 0.137 mm-1, F(000) = 688, R = 0.0435 and wR = 0.0993 for 1239 observed reflections (I > 2(I)). In the crystals, the asymmetric unit contains one nicotinic acid (C6H5NO2) and one 3,5- dinitrobenzoic acid (C7H4N2O6) molecules which are linked by some hydrogen bonds to form a twenty-membered hydrogen-bonded ring and an extended linear structure.
