Thionordazepam: strong intermolecular N—H...N hydrogen-bonded chains

Narasegowda, Rajenahally S.; Vijay, T.; Yathirajan, H. S.; Nagaraja, Padmarajaiah; Narasimhamurthy, T.; Rathore, R. S.

doi:10.1107/s1600536805025286

Acta Cryst E

2005

DOI: 10.1107/s1600536805025286

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Thionordazepam: strong intermolecular N—H...N hydrogen-bonded chains

Rajenahally S. Narasegowda

T. Vijay

H. S. Yathirajan

et al.

Abstract: Key indicatorsSingle-crystal X-ray study T = 293 K Mean (C-C) = 0.008 Å R factor = 0.062 wR factor = 0.142 Data-to-parameter ratio = 17.3For details of how these key indicators were automatically derived from the article, see

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2007

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Conformation and tautomerizm of the 2-methyl-4-pyridin-2′-yl-1,5-benzodiazepine molecule. An ab initio study

Tezer

2007

J Mol Model

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The protomeric tautomerizm and conformation of the 2-methyl-4-pyridin-2'-yl-1,5-benzodiazepine molecule were investigated, and its three neutral tautomers (B1,B2,B3) and their rotamers (C1,C2,C3) were considered. Full geometry optimizations were carried out at the HF/6-31G* and B3LYP/6-31G* levels in gas phase and in water. The tautomerization processes in water (epsilon = 78.54) were studied by using self-consistent reaction field theory. The calculation showed that the boat conformation is dominant for the seven-membered diazepine ring in all of the structures, even with different double bond positions. The calculated relative free energies (DeltaG) showed that the tautomer C(1) was the most stable structure, and its conformer B(1) was the second most stable in the gas phase and in water.

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Conformation and tautomerizm of the 2-methyl-4-pyridin-2′-yl-1,5-benzodiazepine molecule. An ab initio study

Tezer

2007

J Mol Model

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show abstract

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Thionordazepam: strong intermolecular N—H...N hydrogen-bonded chains

Abstract: Key indicatorsSingle-crystal X-ray study T = 293 K Mean (C-C) = 0.008 Å R factor = 0.062 wR factor = 0.142 Data-to-parameter ratio = 17.3For details of how these key indicators were automatically derived from the article, see

Cited by 1 publication

References 10 publications

Conformation and tautomerizm of the 2-methyl-4-pyridin-2′-yl-1,5-benzodiazepine molecule. An ab initio study

Conformation and tautomerizm of the 2-methyl-4-pyridin-2′-yl-1,5-benzodiazepine molecule. An ab initio study

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