Crystal and Molecular Structure of N-[2-(6-Methoxy-2-oxo-2H-Chromen-4-yl-Benzofuran-3-yl]- Benzamide

G. Anuradha; G. Vasuki; Imtiyaz Ahmed Khan; Manohar V. Kulkarni

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Crystal and Molecular Structure of N-[2-(6-Methoxy-2-oxo-2H-Chromen-4-yl-Benzofuran-3-yl]- Benzamide

机译：N- [2-（6-甲氧基-2-氧代-2H-Chromen-4-基-苯呋喃-3-基]-苯甲酰胺的晶体和分子结构

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The crystal structure of the potential active N-[2-(6-Methoxy-2-oxo-2H-chromen-4-yl)-benzofuran-3-yl]-benzamide (C25H17NO5) (I) has been determined from single crystal X-ray diffraction data. The title compound crystallizes in the monoclinic space group P 21, with a = 12.0551(11), b = 9.7853(8), c = 16.6517(16) , β = 90.092(4)o, V = 1964.28(3) 3, Dcalc = 1.391 Mg/m3, Z = 4. In the structure, intermolecular H-bonds lead to the formation of a centrosymmetric dimer of the molecule. There is an intramolecular C7—H7…N1 hydrogen bond forming a closed seven membered ring. There are also intramolecular π-π interactions presented between the 3,6-Dihydro-2H-pyran ring of the chromen moiety [Cg2…Cg2 distance = 3.5812(13) ]. The packing structure is stabilized by these C—H…N, N—H…O hydrogen bonds, C—H… π and π…π interactions.

机译：已从单晶中确定了潜在的活性N- [2-（6-甲氧基-2-氧代-2H-铬-4-基）-苯并呋喃-3-基]-苯甲酰胺（C25H17NO5）（I）的晶体结构X射线衍射数据。标题化合物在单斜空间群P 21 / n中结晶，a = 12.0551（11），b = 9.7853（8），c = 16.6517（16），β= 90.092（4）o，V = 1964.28（3） 3，Dcalc ＝ 1.391Mg / m 3，Z ＝ 4。在结构中，分子间的H键导致分子的中心对称二聚体的形成。分子内存在一个C7-H7…N1氢键，形成一个封闭的七元环。色烯部分的3，6-二氢-2H-吡喃环之间也存在分子内π-π相互作用[Cg2…Cg2距离= 3.5812（13）]。这些CH-N…N，NH-H…O氢键，CH-Hπ和π…π相互作用使堆积结构稳定。

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《Crystal Structure Theory and Applications》 |2012年第3期|共7页
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G. Anuradha; G. Vasuki; Imtiyaz Ahmed Khan; Manohar V. Kulkarni;
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Crystal and Molecular Structure of N-[2-(6-Methoxy-2-oxo-2H-Chromen-4-yl-Benzofuran-3-yl]- Benzamide

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