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Open AccessArticle

Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate

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Key Laboratory of Electromagnetic Transformation and Detection of Henan province, College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471934, China
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College of Science, Langfang Normal University, Langfang 065000, China
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School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, China
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Authors to whom correspondence should be addressed.
Crystals 2020, 10(1), 19; https://doi.org/10.3390/cryst10010019
Received: 17 November 2019 / Revised: 16 December 2019 / Accepted: 17 December 2019 / Published: 1 January 2020
Methyl-3-aminothiophene-2-carboxylate (matc) is a key intermediate in organic synthesis, medicine, dyes, and pesticides. Single crystal X-ray diffraction analysis reveals that matc crystallizes in the monoclinic crystal system P21/c space group. Three matc molecules in the symmetric unit are crystallographically different and further linked through the N–H⋯O and N–H⋯N hydrogen bond interactions along with weak C–H⋯S and C–H⋯Cg interactions, which is verified by the three-dimensional Hirshfeld surface, two-dimensional fingerprint plot, and reduced density gradient (RDG) analysis. The interaction energies within crystal packing are visualized through dispersion, electrostatic, and total energies using three-dimensional energy-framework analyses. The dispersion energy dominates in crystal packing. To better understand the properties of matc, electrostatic potential (ESP) and frontier molecular orbitals (FMO) were also calculated and discussed. Experimental and calculation results suggested that amino and carboxyl groups can participate in various inter- and intra-interactions. View Full-Text
Keywords: methyl-3-aminothiophene-2-carboxylate; crystal structure; hydrogen bonding; Hirshfeld surface; intermediate methyl-3-aminothiophene-2-carboxylate; crystal structure; hydrogen bonding; Hirshfeld surface; intermediate
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Tao, Y.; Han, L.; Sun, A.; Sun, K.; Zhang, Q.; Liu, W.; Du, J.; Liu, Z. Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate. Crystals 2020, 10, 19.

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