Ahmad Wani Naiem, Gupta Vivek K, Kant Rajni, Aravinda Subrayashastry, Rai Rajkishor
Medicinal Chemistry Division, Indian Institute of Integrative Medicine, Canal Road, Jammu Tawi 180 001, India.
Acta Crystallogr Sect E Struct Rep Online. 2013 May 15;69(Pt 6):o888. doi: 10.1107/S1600536813012725. Print 2013 Jun 1.
The title compound, C12H23NO2·0.5H2O, crystallized with two 2-(1-amino-4-tert-butylcyclohexyl)acetic acid mol-ecules, which are present as zwitterions, and one water mol-ecule in the asymmetric unit. The mol-ecular structure of each zwitterion is stabilized by an intra-molecular six-membered (C 6 ) N-H⋯O hydrogen bond. In the crystal, the two independent zwitterions are linked head-to-head by N-H⋯O hydrogen bonds. Further O-H⋯O and N-H⋯O hydrogen bonds link the zwitterions and the water molecules, forming sandwich-like layers, with a hydrophilic filling and a hydrophobic exterior, lying parallel to the ab plane.
标题化合物C₁₂H₂₃NO₂·0.5H₂O在不对称单元中结晶，含有两个以两性离子形式存在的2-(1-氨基-4-叔丁基环己基)乙酸分子和一个水分子。每个两性离子的分子结构通过分子内六元（C6）N-H⋯O氢键得以稳定。在晶体中，两个独立的两性离子通过N-H⋯O氢键头对头相连。进一步的O-H⋯O和N-H⋯O氢键将两性离子与水分子相连，形成类似于三明治的层，具有亲水性填充物和疏水性外部，平行于ab平面。
