(L-threonine)0.34(L-allo-threonine)0.66

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (L-threonine)0.34(L-allo-threonine)0.66
• 化学式: 0C₄H₉NO₃*0C₄H₉NO₃
• 分子量: 119.12
• InChiKey: VUUZLZXGRRDWBP-PEVKHWPISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.44
• 重原子数：
  16.0
• 可旋转键数：
  4.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  167.1
• 氢给体数：
  6.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  L-别苏氨酸 、 L-苏氨酸 以 水 为溶剂， 生成 (L-threonine)0.34(L-allo-threonine)0.66
  参考文献：
  名称：

  Solubility Equilibria and Crystallographic Characterization of the l-Threonine/l-allo-Threonine System, Part 2: Crystallographic Characterization of Solid Solutions in the Threonine Diastereomeric System

  摘要：

  Features of crystal structures and their thermal deformations in the L-threonine/L-allo-threonine system were investigated by means of single-crystal X-ray diffraction and temperature-resolved X-ray powder diffraction. The L-threonine/L-allo-threonine system belongs to the systems with continuous solid solutions. The comparative analysis of crystal structures of L-threonine (L-Thr), L-allo-threonine (L-aThr), and their mixed crystals was conducted based on literature and our own data. It was found that the distances between methyl groups are more sensitive to the crystal composition than the lengths of the hydrogen bonds. Statistical distribution of L-Thr and L-aThr molecules causes the occurrence of shortened and elongated distances between the methyl groups of the neighbor nonidentical molecules (L-Thr-L-aThr). Thermal deformations of crystal structures of L-Thr, L-aThr, and solid solutions containing 34 and 90% L-Thr were investigated. In the case of diastereomers, the slight negative thermal expansion along the axis a was observed. Correlations between features of crystal structure and thermal behavior of L-Thr, L-aThr, and their solid solutions were identified.

  DOI：

  10.1021/cg5010566

文献信息

• Solubility Equilibria and Crystallographic Characterization of the <scp>l</scp>-Threonine/<scp>l</scp>-<i>allo</i>-Threonine System, Part 2: Crystallographic Characterization of Solid Solutions in the Threonine Diastereomeric System
  作者：Nikolay Taratin、Heike Lorenz、Daniel Binev、Andreas Seidel-Morgenstern、Elena Kotelnikova

  DOI：10.1021/cg5010566

  日期：2015.1.7

  Features of crystal structures and their thermal deformations in the L-threonine/L-allo-threonine system were investigated by means of single-crystal X-ray diffraction and temperature-resolved X-ray powder diffraction. The L-threonine/L-allo-threonine system belongs to the systems with continuous solid solutions. The comparative analysis of crystal structures of L-threonine (L-Thr), L-allo-threonine (L-aThr), and their mixed crystals was conducted based on literature and our own data. It was found that the distances between methyl groups are more sensitive to the crystal composition than the lengths of the hydrogen bonds. Statistical distribution of L-Thr and L-aThr molecules causes the occurrence of shortened and elongated distances between the methyl groups of the neighbor nonidentical molecules (L-Thr-L-aThr). Thermal deformations of crystal structures of L-Thr, L-aThr, and solid solutions containing 34 and 90% L-Thr were investigated. In the case of diastereomers, the slight negative thermal expansion along the axis a was observed. Correlations between features of crystal structure and thermal behavior of L-Thr, L-aThr, and their solid solutions were identified.