Tiouabi Mustapha, Tabacchi Raphaël, Stoeckli-Evans Helen
Institute of Chemistry, University of Neuchâtel, Av. de Bellevax 51, CH-2000 Neuchâtel, Switzerland.
Institute of Physics, University of Neuchâtel, rue Emile-Argand 11, CH-2000 Neuchâtel, Switzerland.
Acta Crystallogr E Crystallogr Commun. 2020 Jun 19;76(Pt 7):1107-1112. doi: 10.1107/S2056989020007975. eCollection 2020 Jul 1.
In the mol-ecule of 6,8-dimeth-oxy-3-methyl-1-isochromen-1-one, CHO, (), the two meth-oxy groups are directed with respect to each other. In the mol-ecule of the brom-inated derivative, 5-bromo-6,8-dimeth-oxy-3-methyl-1-isochromen-1-one, that crystallized as a chloro-form monosolvate, CHBrO·CHCl, ( ), the meth-oxy groups are directed to each other. In the crystal of , mol-ecules are linked by bifurcated C-H⋯O hydrogen bonds, forming chains along the -axis direction. The chains are linked by C-H⋯π inter-actions, forming a supra-molecular framework. In the crystal of , mol-ecules are linked by C-H⋯O hydrogen bonds forming 2 helices parallel to the -axis direction. The chloro-form solvate mol-ecules are linked to the helices by C-H⋯O(carbon-yl) hydrogen bonds. The helices stack up the -axis direction and are linked by offset π-π inter-actions [inter-centroid distance = 3.517 (3) Å], forming layers parallel to the (100) plane. Compound was refined as a two-component twin. Two chlorine atoms of the chloro-form solvate are disordered over two positions and were refined with a fixed occupancy ratio of 0.5:0.5.
在6,8-二甲氧基-3-甲基-1-异苯并呋喃-1-酮（CHO，()）分子中，两个甲氧基相互呈特定取向。在以氯仿单溶剂合物形式结晶的溴代衍生物5-溴-6,8-二甲氧基-3-甲基-1-异苯并呋喃-1-酮（CHBrO·CHCl，()）分子中，甲氧基相互呈特定取向。在 的晶体中，分子通过分叉的C-H⋯O氢键相连，沿 轴方向形成链状结构。这些链通过C-H⋯π相互作用相连，形成一个超分子框架。在 的晶体中，分子通过C-H⋯O氢键相连，形成两条平行于 轴方向的螺旋结构。氯仿溶剂合物分子通过C-H⋯O（羰基）氢键与螺旋结构相连。这些螺旋结构沿 轴方向堆积，并通过偏移的π-π相互作用[质心间距 = 3.517 (3) Å]相连，形成平行于(100)平面的层状结构。化合物 作为双组分孪晶进行精修。氯仿溶剂合物的两个氯原子在两个位置上无序分布，并以0.5:0.5的固定占有率进行精修。
