Goswami Shailesh K, Hanton Lyall R, McAdam C John, Moratti Stephen C, Simpson Jim
Department of Chemistry, University of Otago, PO Box 56, Dunedin, New Zealand.
Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2216. doi: 10.1107/S1600536812027699. Epub 2012 Jun 27.
The title mol-ecule, C(14)H(14)O(4), lies on a twofold rotation axis that bis-ects the central benzene ring, with only one half-mol-ecule in the asymmetric unit. The pyran-one systems adopt distorted twist- boat conformations, with the two methyl-ene C atoms displaced by 0.537 (1) and 0.163 (2) Å from the best-fit plane through the remaining five C and O atoms (r.m.s. deviation = 0.073 Å). In the crystal, bifurcated C-H⋯(O,O) hydrogen bonds link pairs of adjacent mol-ecules in an obverse fashion, stacking mol-ecules along c. These contacts are further stabilized by very weak π-π inter-actions between adjacent benzene rings with centroid-centroid distances of 4.1951 (4) Å. Additional C-H⋯O contacts link these stacks, giving a three-dimensional network.
标题分子C(14)H(14)O(4)位于一个二重旋转轴上，该轴平分中心苯环，不对称单元中只有半个分子。吡喃酮体系采用扭曲的扭船构象，两个亚甲基C原子相对于通过其余五个C和O原子的最佳拟合平面位移了0.537(1)和0.163(2)Å（均方根偏差 = 0.073Å）。在晶体中，分叉的C-H⋯(O,O)氢键以正向方式连接相邻分子对，沿c轴堆叠分子。相邻苯环之间的非常弱的π-π相互作用（质心-质心距离为4.1951(4)Å）进一步稳定了这些接触。额外的C-H⋯O接触连接这些堆叠，形成三维网络。
