The Crystal Structure of Adenosine
The Crystal Structure of Adenosine
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腺苷的晶体结构
DOI：
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发表时间：
1972
期刊：
影响因子：
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通讯作者：
R. E. Marsh
中科院分区：
文献类型：
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作者：
T. Lai;R. E. Marsh
腺苷C10Ht3NsO4的晶体结构已由1333个反射的强度确定，每个反射在自动衍射仪上至少测量四次。晶体属单斜晶系，空间群P21，晶胞参数a=4.825(1)，b=10“282(2)，c=11.823(1)/~，fl=99.30(1)°，每个晶胞有两个分子。对包括氢在内的所有原子的坐标和各向异性温度因子进行了最小二乘修正，得到了R指数为0-024A，重原子对之间的键距离的标准偏差约为0.003 A。利用氮气和氧气的反常散射来确定糖环的绝对构型。核糖环的构象为C(3‘)endo，糖苷键的扭转角为9.9°。分子间相互作用包括完整的氢键，相对较短的C(2)-H。.O(2‘)接触(3.09 A，)，并平行堆叠平面间距为3“57/~的腺嘌呤环。
The crystal structure of adenosine, C10Ht3NsO4, has been determined from the intensities of 1333 reflections, each measured at least four times on an automated diffractomcter. The crystals are monoclinic, space group P21, with a=4.825 (1), b= 10"282 (2), c= 11.823 (1)/~, fl=99.30 (1) °, and two molecules per cell. Least-squares refinement of coordinates and anisotropic temperature factors for all atoms, including hydrogen, led to an R index of 0-024 and standard deviations of about 0.003 A, for bond distances between pairs of heavy atoms. The anomalous scattering by nitrogen and oxygen was used to confirm the absolute configuration of the sugar ring. The conformation of the ribose ring is C(3') endo; the torsion angle about the glycosidic bond is 9.9 °. Intermolecular interactions include a full complement of hydrogen bonds, a relatively short C(2)-H.. .O(2') contact (3.09 A,), and parallel stacking of adenine rings with an interplanar spacing of 3"57/~.