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Title: Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide (II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. P-bar1 Z = 2; III crystallizes in the monoclinic system, sp. gr. P2{sub 1}/c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. {sup 1}H and {sup 13}C NMR of III has been calculated and correlated with experimental results.
Authors:
; ;  [1]
  1. Sant Longowal Institute of Engineering and Technology, Department of Chemistry (India)
Publication Date:
OSTI Identifier:
22311408
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystallography Reports; Journal Volume: 58; Journal Issue: 7; Other Information: Copyright (c) 2013 Pleiades Publishing, Inc.; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; ACETAMIDE; ACETYL RADICALS; ANHYDRIDES; CARBON 13; CHEMICAL PREPARATION; CRYSTALLOGRAPHY; DENSITY FUNCTIONAL METHOD; METHYL RADICALS; MONOCLINIC LATTICES; NUCLEAR MAGNETIC RESONANCE; THIADIAZOLES