Crystal structure and computational studies of (E)-1-(benzo[b]thiophen-3-yl)-N-(4-ethoxyphenyl)methanimine

Bulbul Hakan; Koysal Yavuz; Dogan Onur Erman; Dege Necmi; Agar Erbil

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Crystal structure and computational studies of (E)-1-(benzo[b]thiophen-3-yl)-N-(4-ethoxyphenyl)methanimine

机译：（e）-1-（苯并[b]噻吩-3-基）-N-（4-乙氧基苯基）甲沙亚胺的晶体结构和计算研究

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The title compound, C17H15NOS, crystallizes in the orthorhombic sp. gr. Pca2(1). Two molecules in the asymmetric unit have similar structure. Crystal structure contains weak C-H center dot center dot center dot O intermolecular and C-H center dot center dot center dot N intramolecular H-bonds. Molecular parameters obtained from theoretical calculations are close to those from X-ray analysis. Molecular electrostatic potential surface shows that the most negative regions are mainly located near N and O atoms while the most positive region is mainly located on S bonded C atom.

机译：标题化合物，C17H15NOS，在正骨SP中结晶。 GR。 PCA2（1）。非对称单元中的两个分子具有相似的结构。晶体结构含有弱C-H中心点中心点中心点O分子和C-H中心点中心点中心点N分子内H键。从理论计算中获得的分子参数接近来自X射线分析的分子参数。分子静电电位表面表明，最负面区域主要位于N和O原子附近，而最阳性区域主要位于S键合的C原子上。

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《Crystallography reports》 |2019年第3期|共4页
作者
Bulbul Hakan; Koysal Yavuz; Dogan Onur Erman; Dege Necmi; Agar Erbil;
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Ondokuz Mayis Univ Fac Arts &

Sci Dept Phys TR-55200 Samsun Turkey;

Ondokuz Mayis Univ YesilyurtDemir Celik Vocat Sch Samsun Turkey;

Ondokuz Mayis Univ Fac Arts &

Sci Dept Chem TR-55200 Samsun Turkey;

Ondokuz Mayis Univ Fac Arts &

Sci Dept Phys TR-55200 Samsun Turkey;

Ondokuz Mayis Univ Fac Arts &

Sci Dept Chem TR-55200 Samsun Turkey;

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正文语种 eng
中图分类晶体学;
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Crystal structure and computational studies of (E)-1-(benzo[b]thiophen-3-yl)-N-(4-ethoxyphenyl)methanimine

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