Journal
CRYSTALS
Volume 10, Issue 1, Pages -Publisher
MDPI
DOI: 10.3390/cryst10010019
Keywords
methyl-3-aminothiophene-2-carboxylate; crystal structure; hydrogen bonding; Hirshfeld surface; intermediate
Funding
- Key Science and Technology Research Project of Henan Province [182102310650]
- Excellent Team of Spectrum Technology and Application of Henan province [18024123007]
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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 P2(1)/c space group. Three matc molecules in the symmetric unit are crystallographically different and further linked through the N-HMIDLINE HORIZONTAL ELLIPSISO and N-HMIDLINE HORIZONTAL ELLIPSISN hydrogen bond interactions along with weak C-HMIDLINE HORIZONTAL ELLIPSISS and C-HMIDLINE HORIZONTAL ELLIPSISCg 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.
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