摘要
Two polymorphic forms （forms I and IV） of antidepressant bupropion hydrobro- mides were prepared and characterized by powder X-ray single-crystal diffractometer. Lots of commercial substances may consist of form I. Form I crystallizes in the triclinic system, space group P1^- with Z= 2, a = 7.6943（8）, b = 7.9347（9）, c = 13.8558（15） A, a = 85.971（3）, β = 85.619（2）, γ = 65.974（3）°, V = 769.66（14） A^3, Dc= 1.384 g/cm^3, formula C13H19C1NOBr, F（000） = 328, p = 2.83 mm^-1, the final R = 0.0579 and wR = 0.1282 for 1756 observed reflections with I 〉 2σ（I）. Another polymorphic form, IV, belongs to the orthorhombic system, space group Pbca with a = 8.6365（3）, b = 12.4167（4）, c = 27.7299（9） A, Z = 8, V= 2973.67（17） A^3, Dc= 1.432 g/cm^3, formula C13H19CINOBr, F（000） = 1312,μ = 2.93 mm^-1, the final R = 0.044 and wR = 0.1093 for 2018 observed reflections with I 〉 2σ（I）. In the crystal structure of the two polymorphic forms, expected proton transfer from HBr to amino group of bupropion molecule occurs and intramolecular and intermolecular hydrogen bonds N-H…Br are formed. These interactions result in hydrogen-bond dimers in these two forms. The bupropion molecule adopts different conformations in the two investigated solid state modifications.
Two polymorphic forms （forms I and IV） of antidepressant bupropion hydrobro- mides were prepared and characterized by powder X-ray single-crystal diffractometer. Lots of commercial substances may consist of form I. Form I crystallizes in the triclinic system, space group P1^- with Z= 2, a = 7.6943（8）, b = 7.9347（9）, c = 13.8558（15） A, a = 85.971（3）, β = 85.619（2）, γ = 65.974（3）°, V = 769.66（14） A^3, Dc= 1.384 g/cm^3, formula C13H19C1NOBr, F（000） = 328, p = 2.83 mm^-1, the final R = 0.0579 and wR = 0.1282 for 1756 observed reflections with I 〉 2σ（I）. Another polymorphic form, IV, belongs to the orthorhombic system, space group Pbca with a = 8.6365（3）, b = 12.4167（4）, c = 27.7299（9） A, Z = 8, V= 2973.67（17） A^3, Dc= 1.432 g/cm^3, formula C13H19CINOBr, F（000） = 1312,μ = 2.93 mm^-1, the final R = 0.044 and wR = 0.1093 for 2018 observed reflections with I 〉 2σ（I）. In the crystal structure of the two polymorphic forms, expected proton transfer from HBr to amino group of bupropion molecule occurs and intramolecular and intermolecular hydrogen bonds N-H…Br are formed. These interactions result in hydrogen-bond dimers in these two forms. The bupropion molecule adopts different conformations in the two investigated solid state modifications.
基金
supported by the Natural Science Foundation of Zhejiang Province (J200801)
