Next Article in Journal
Topological Equivalence of the Phase Diagrams of Molybdenum and Tungsten
Previous Article in Journal
Quasi-Transient Calculation of Czochralski Growth of Ge Crystals Using the Software Elmer
Open AccessArticle

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

Key Laboratory of Electromagnetic Transformation and Detection of Henan province, College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471934, China
College of Science, Langfang Normal University, Langfang 065000, China
School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, China
Authors to whom correspondence should be addressed.
Crystals 2020, 10(1), 19;
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
Show Figures

Figure 1

MDPI and ACS Style

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

Back to TopTop