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Molecular structure of 2-methylamino-5-[(5-methyl-2-benzoxazolinone-3-yl)methyl]-1,3,4-thiadiazole dihydrophosphate: a combined X-ray crystallographic and ab initio study

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Abstract

Crystal structure of the compound entitled 2-methylamino-5-[(5-methyl-2-benzoxazolinone-3-yl)methyl]-1,3,4-thiadiazole dihydrophosphate is determined using X-ray analysis and compared with the structure obtained from semiempirical and RHF methods at various levels of theory. RHF/6-31G(d) calculations offer the best conformity with X-ray results for bond lengths and bond angles. Moreover, at the result of the comparison of various combinations of basis sets and methods, it appears that there is not much gain in accuracy by using sophisticated methods.

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Acknowledgment

The authors acknowledge the support of Hacettepe University Research Fund (project no: 0302602001).

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Authors and Affiliations

  1. Faculty of Engineering, Department of Physics Engineering, Hacettepe University, 06800, Beytepe, Ankara, Turkey

    Filiz Betül Kaynak

  2. Division of Structural Chemistry, Arrhenius Laboratory, Stockholm University, 106 91, Stockholm, Sweden

    Lars Eriksson

  3. Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Hacettepe University, 06100, Sıhhiye, Ankara, Turkey

    Umut Salgın-Gökşen & Nesrin Gökhan-Kelekçi

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  1. Filiz Betül Kaynak
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  2. Lars Eriksson
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  3. Umut Salgın-Gökşen
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Correspondence to Filiz Betül Kaynak.

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Kaynak, F.B., Eriksson, L., Salgın-Gökşen, U. et al. Molecular structure of 2-methylamino-5-[(5-methyl-2-benzoxazolinone-3-yl)methyl]-1,3,4-thiadiazole dihydrophosphate: a combined X-ray crystallographic and ab initio study. Struct Chem 19, 757–764 (2008). https://doi.org/10.1007/s11224-008-9360-5

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  • DOI: https://doi.org/10.1007/s11224-008-9360-5

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