Crystal Structure of Ethyl (2Z, 5R)-2-benzylidene-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3] Thiazolo [3,2-a] Pyrimidine-6-carboxylate |
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Authors: | Mukesh M Jotani Bharat B Baldaniya Jerry P Jasinski |
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Institution: | (1) Department of Physics, Bhavan’s Sheth R.A. College of Science, Khanpur, Ahmedabad, Gujarat, 380 001, India;(2) Department of Chemistry, M.G. Science Institute, Navrangpura, Ahmedabad, Gujarat, 380 009, India;(3) Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USA; |
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Abstract: | Abstract The title compound, C23H20N2O3S, (I), crystallizes in the orthorhombic space group, Pna 2
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, with cell parameters a = 18.7975(6), b = 12.5173(4), c = 8.4804(3) Å, Z = 4. The molecular structure consists of a central pyrimidine ring which is significantly puckered to assume a screw-boat
conformation fused to a thiazole ring with benzyl, carboxylate, methyl, phenyl and oxy groups bonded around this fused-ring
moiety. The dihedral angle between the mean planes of the thiazole, benzyl and phenyl groups and the mean plane of the pyrimidine
ring is 6.1(4)°, 83.8(7)° and 6.8(4)°, respectively. The dihedral angle between the mean planes of the benzyl and phenyl rings
is 88.3(5)° while between the mean planes of the phenyl and thiazole groups measures 12.6(6)°. In the absence of expected
hydrogen bonding interactions, the crystal packing is influenced by a collective action of strong intramolecular C–H···S hydrogen
bond interactions, close C–H···O intramolecular contacts and O–Cg π-ring interactions. A DFT molecular orbital calculation
gives support to these observations. |
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Keywords: | |
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