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Title: Stereochemistry of N5‑acyltetrahydro‑1,5‑benzodiazepines – NMR spectra and semiempirical MO calculations
Authors: Venkatraj, M
Jeyaraman, R
Ponnuswamy, S
Keywords: N5‑Acyltetrahydro-1,5-benzodiazepine
NMR spectra
Semiempirical MO calculation
boat conformation
X‑ray crystal structure
Issue Date: Jun-2006
Publisher: CSIR
Series/Report no.: Int.Cl.8 C07D
Abstract: The conformational preferences of N5‑acyltetrahydro-1,5-benzodiazepines 3-5 have been studied using NMR spectral techniques and semiempirical MO calculations (AM1 and PM3 methods). The N5‑formyl‑, N5‑acetyl‑ and N5‑benzoyl­tetrahydro‑2‑methyl‑2,4‑diphenyl ‑1H-1,5 benzodiazepines 3-5 prefer boat conformations BE with exo orientation of the acyl groups at N5. The X‑ray crystal structure of N5‑acetyl derivative 4 also shows a boat conformation BE with exo orientation of acetyl group at N5. The results obtained from semiempirical MO calculations (AM1 and PM3) are in excellent agreement with the results obtained from solution and solid states.
Description: 1531-1540
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.45B(06) [June 2006]

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