| RS－联萘酚膦酰胺晶体结构及与其SS体分子力学计算结果的比较 |
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| 引用本文： | 刘军,王敏,王明安,陈万义,沈其丰,金祥林.RS－联萘酚膦酰胺晶体结构及与其SS体分子力学计算结果的比较[J].结构化学,1996(6). |
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| 作者姓名： | 刘军 王敏 王明安 陈万义 沈其丰 金祥林 |
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| 作者单位： | 北京农业大学应用化学系，北京大学物理化学研究所 |
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| 基金项目： | 北京中关村地区测试基金 |
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| 摘 要： | 测定了Ｏ，Ｏ（２，２′－联萘基）－Ｎ－（α－苯基乙基）膦酰胺（简称联萘酚膦酰胺，ＤＮＰＡ）ＲＳ体与乙醇形成的分子化合物晶体结构。晶体学数据为：Ｃ＿（２８）Ｈ＿（２２）ＮＯ＿３Ｐ·Ｃ＿２Ｈ＿５ＯＨ，Ｍｒ＝４９７．５，单斜晶系，Ｐ２＿１空间群，α＝９．３５９（２），ｂ＝１２．８０６（３），ｃ＝１１．６４１（Ａ），β＝１１１．６２（３）°，Ｚ＝２，Ｖ＝１２９４．０（５）（Ａ）３，Ｄｃ＝１．２７７ｇ／ｃｍ￣３，ＭｏＫａ（λ＝０．７１０７３Ａ）射线，μ＝０．１３６ｍｍ￣（－１），可观测数据３８７１个，Ｆ（０００）＝５２４，Ｒ＝０．０３５，Ｒｗ＝０．０４２。分子间以氢键相连接。ＲＳ体晶体结构与分子力学方法计算得到的ＳＳ体构象比较，发现这一对非对映体构象的差别由联萘基一边的构型决定。
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| 关 键 词： | 联萘酚膦酰胺，晶体结构，非对映体分子力学计算 |
Crystal Structure of (RS)-2, 2'-Dihydroxy-1-1'-binaphthalene Phosphamidate and Comparison with Its (SS) Isomer Molecular Mechanism Calculation |
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| LIU Jun, WANG Min, WANG Ming-An, CHEN Wang-Yi, SHEN Qi-Feng.Crystal Structure of (RS)-2, 2''''-Dihydroxy-1-1''''-binaphthalene Phosphamidate and Comparison with Its (SS) Isomer Molecular Mechanism Calculation[J].Chinese Journal of Structural Chemistry,1996(6). |
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| Authors: | LIU Jun WANG Min WANG Ming-An CHEN Wang-Yi SHEN Qi-Feng |
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| Abstract: | The single crystal structure of (RS) O, O-(2 , 2'-binaphthyl)-N-(α-benzylethyl) phosphamidate (DNPA) with ethyl alcohol(Mr= 497. 5, C_28H_22O_3NP ·C_2H_5OH) was determined by X-ray diffraction. The crystal belongs to monoclinic system with space group P2_1 ,α= 9. 359 (2) ,b = 12. 806(3) ,c=11. 641 A ,β=111. 62(3)°,Z=2, V=1294. 0(5) A3, D_c=1. 277 g/cm￣3, F (000) = 524 ,R= 0. 035, R_w= 0.042. The molecule of (RS) DNPA formed N-H...O and O...H-O hydrogen bonds with ethyl alcohol. The results were compared with the structure of (SS) DNPA which was analyzed by molecular mechanism calculation. The conformation differences of (RS) and(SS) isomers depend on the configuration of 2, 2'-dihydroxy-1,1'binaphthalene. |
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| Keywords: | O O-(2 2'-binaphthyl)-N-(-α-benzylethyl) phosphamidate (DNPA) crystal structure diastereoisomer molecular mechanism calculation |
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