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- W2365552826 abstract "The crystal structure and the conformational properties of the title compound have been investigated by means of X-ray single diffraction and the PCILO methods. C_(11)H_8OS belongs to the orthorhombic system, the space group is P2_12_12_1, a=11.945(4), b 10.236(7), c=7.649(4), Z=4, D_c-1.37g/cm~3. The molecule is not planar structure because of steric hindrance. The thiophene ring and the phenyl ring make dihedral angles of 21°(θ_1) and 32°(θ_2) with the carbonyl frame plane, respectively. The lowestenergy conformation obtained by PCILO calculation is in agreement with the crystallinestatc conformation. In this paper, the molecular structure, the influence of steric hindrance and the groups' abilities to conjugate upon the conformation and the variations of the potential energy of the isolated molecule in the whole conformational space are discussed." @default.
- W2365552826 created "2016-06-24" @default.
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- W2365552826 date "1986-01-01" @default.
- W2365552826 modified "2023-09-25" @default.
- W2365552826 title "STUDIES ON THE STRUCTURE OF FORKED CONJUGATIVE SYSTEMS——THE CRYSTAL STRUCTURE AND CONFORMATION OF 2-BENZOYLTHIOPHENE" @default.
- W2365552826 hasPublicationYear "1986" @default.
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