Amr Abd El-Galil E, El-Agrody Ahmed M, Al-Omar Mohamed A, Ng Seik Weng, Tiekink Edward R T
Drug Exploration & Development Chair (DEDC), College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia ; Applied Organic Chemistry Department, National Research Center, Dokki 12622, Cairo, Egypt.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 2;69(Pt 4):o478-9. doi: 10.1107/S1600536813005473. Print 2013 Apr 1.
In the title compound, C21H15FN2O2, the furan ring has a flattened half-chair conformation [the methine C atom lies 0.136 (2) Å above the C5 plane which has an r.m.s. deviation of 0.0229 Å]. Overall, the 1H-benzo[f]chromene fused-ring system approximates a plane (r.m.s. deviation of the 14 non-H atoms = 0.049 Å). The fluoro-benzene ring is almost perpendicular to this plane [dihedral angle = 89.58 (8)°]. Zigzag supra-molecular tapes along the b axis are the most notable feature of the crystal packing. This arises through an alternating sequence of 12-membered {⋯HNC3N}2 and eight-membered {⋯HNCO}2 synthons. These are connected into a three-dimensional architecture by π-π [inter-centroid distance for centrosymmetrically related fluoro-benzene rings = 3.5181 (10) Å] and C-H⋯π inter-actions.
在标题化合物C21H15FN2O2中，呋喃环具有扁平的半椅式构象[次甲基C原子位于C5平面上方0.136(2)Å处，该平面的均方根偏差为0.0229Å]。总体而言，1H-苯并[f]色烯稠环系统近似于一个平面（14个非H原子的均方根偏差 = 0.049Å）。氟苯环几乎垂直于该平面[二面角 = 89.58(8)°]。沿b轴的锯齿形超分子带是晶体堆积的最显著特征。这是通过12元{⋯HNC3N}2和8元{⋯HNCO}2合成子的交替序列产生的。这些通过π-π[中心对称相关氟苯环的质心间距 = 3.5181(10)Å]和C-H⋯π相互作用连接成三维结构。
