Several benzothiophene-based compounds, including 1-benzothiophene-2-carboxylic acid, exhibit a wide variety of pharmacological activities. They have been extensively used to treat various types of diseases with high therapeutic effectiveness. In this contribution, the crystal structure of a new polymorph of 1-benzothiophene-2-carboxylic acid (BTCA) was determined from laboratory X-ray powder diffraction data with DASH, refined by the Rietveld method with TOPAS-Academic, and optimized using DFT-D calculations. The new form of 1-benzothiophene-2-carboxylic acid crystallizes in space group C2/c (No. 15) with a = 14.635(4), b = 5.8543(9), c = 19.347(3) Å, β = 103.95(1)°, V = 1608.8(6) Å3, and Z = 8. The structure is a complex 3D arrangement which can be described in terms of hydrogen-bonded dimers of BTCA molecules, joined by the acid–acid homosynthon, which interact through C–H⋯O hydrogen bonds to produce tapes further connected through head-to-tail π⋯π and edge-to-face C–H⋯π interactions. A comparison with a previously reported triclinic polymorph and with the related 1-benzofuran-2-carboxylic acid (BFCA) is also presented.

中文翻译：

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来自实验室 X 射线粉末衍射数据、DFT-D 计算、Hirshfeld 表面分析和 1-苯并噻吩-2-羧酸新多晶型物的能量框架的晶体结构

几种基于苯并噻吩的化合物，包括 1-苯并噻吩-2-羧酸，具有多种药理活性。它们已被广泛用于治疗各种类型的疾病，具有很高的治疗效果。在此贡献中，1-苯并噻吩-2-羧酸 (BTCA) 的新多晶型物的晶体结构使用 DASH 从实验室 X 射线粉末衍射数据中确定，使用 TOPAS-Academic 使用 Rietveld 方法进行改进，并使用 DFT 进行优化-D 计算。1-苯并噻吩-2-羧酸的新形式在空间群中结晶C2/C（第 15 号）与一种= 14.635(4),b= 5.8543(9),C= 19.347(3) 埃，β= 103.95(1)°,五= 1608.8(6) Å3， 和Z= 8. 该结构是一个复杂的 3D 排列，可以用 BTCA 分子的氢键二聚体来描述，由酸-酸同型合成子连接，它们通过 C-H⋯O 氢键相互作用产生通过头部进一步连接的带尾到尾 π⋯π 和边到面 C-H⋯π 相互作用。还介绍了与先前报道的三斜晶型多晶型物和相关的 1-苯并呋喃-2-羧酸 (BFCA) 的比较。