| Crystal Structure and Molecular Orbital Calculation of（1R，2S）－N－Methylephedine Benzoate Hydrochloride |
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| 引用本文： | Cheng Xiao-Jun(Environmental Protection Bureau,Baotou,Inner Mongolia)Li Cun-Bao, Zhang Jian-Min (Department of Pharmacy,Inner Mongolia Medical College) Liu Qi-Wang(Department of Chemistry,Inner Mongolia University). Crystal Structure and Molecular Orbital Calculation of（1R，2S）－N－Methylephedine Benzoate Hydrochloride[J]. 结构化学, 1994, 0(4) |
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| 作者姓名： | Cheng Xiao-Jun(Environmental Protection Bureau Baotou Inner Mongolia)Li Cun-Bao Zhang Jian-Min (Department of Pharmacy Inner Mongolia Medical College) Liu Qi-Wang(Department of Chemistry Inner Mongolia University) |
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| 作者单位： | Cheng Xiao-Jun(Environmental Protection Bureau，Baotou，Inner Mongolia)Li Cun-Bao; Zhang Jian-Min (Department of Pharmacy，Inner Mongolia Medical College) Liu Qi-Wang(Department of Chemistry，Inner Mongolia University) |
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| 摘 要： | ＣｒｙｓｔａｌＳｔｒｕｃｔｕｒｅａｎｄＭｏｌｅｃｕｌａｒＯｒｂｉｔａｌＣａｌｃｕｌａｔｉｏｎｏｆ（１Ｒ，２Ｓ）－Ｎ－ＭｅｔｈｙｌｅｐｈｅｄｉｎｅＢｅｎｚｏａｔｅＨｙｄｒｏｃｈｌｏｒｉｄｅＣｈｅｎｇＸｉａｏ－Ｊｕｎ（ＥｎｖｉｒｏｎｍｅｎｔａｌＰｒｏｔｅ...
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Crystal Structure and Molecular Orbital Calculation of(1R,2S)-N-Methylephedine Benzoate Hydrochloride |
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| Cheng Xiao-Jun. Crystal Structure and Molecular Orbital Calculation of(1R,2S)-N-Methylephedine Benzoate Hydrochloride[J]. Chinese Journal of Structural Chemistry, 1994, 0(4) |
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| Authors: | Cheng Xiao-Jun |
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| Abstract: | The title compound was synthesized and its crystal structure was determined. C_(13)H(21)NO_2·HCl, orthorhombic, space group P2_12_12_1 with dimensions:a =10. 635(2), b=26.942(6), c=6.193(2), V=1774.5(8),Z=4,Mr=319. 83 and Dc=1.20g/cm￣3. The final residual factor R=0.048, Rw=0.062. The C atoms except those in rings has a distorted tetrahedron structure.The dihedral angle between the phenyl rings in the molecule is 74. 56°. There is no bond between HCl and ester.The molecules join each other by van der Waals force. Its molecular orbital calculations were carried out by means of extended Huckel molecular orbital method. |
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| Keywords: | methylephedinebenzoate esters crystal structure molecular orbital calculation |
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