Crystal structure of 2-[(2-acetoxyethoxy) methyl]-3-amino-1,2,4-triazin-5(2H)-one

Authors

  • Gene-Hsiang Lee Instrumentation Center, College of Science, National Taiwan University, Taipei City 106, Taiwan, ROC
  • Long-Chih Hwang Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Taiwan

DOI:

https://doi.org/10.14419/ijac.v5i1.7440

Keywords:

1, 2, 4-Triazine, 4-Triazin-5(2H)-one, Acyclic Nucleoside Analogue, X-Ray Crystal Structure, Hydrogen Bonds.

Abstract

The X-ray structural investigations has been carried out for the title compound, 2-[(2-acetoxyethoxy)methyl]-3-amino-1,2,4-triazin-5(2H)-one (1-[(2-acetoxyethoxy)methyl]-6-azaisocytosine), molecular formula C8H12N4O4, crystallizes in a monoclinic space group P-1 with a = 5.3124(3) Å, b = 7.3635(3) Å, c = 14.0170(8) Å, α = 81.5265(19)°, β = 85.852(2)°, γ = 76.760(2)°, V = 527.49(5) Å3 and Z = 2, resulting in a density, Dcalc, of 1.437 g/cm3. The hydrogen-bonding systems assemble with N-H···O [graph set C (6)], N-H···N [graph set R  (8)], and N-H···N combine with N-H···O [graph set R (12)]. The side chain of the molecular structure is further stabilized by short contacts formed by intermolecular C-H···O interactions.

References

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[6] Hwang LC, Chuang CL, Su CW & Lee GH (2016), Packing of Two Independent Molecules: 3-Amino-2-benzyl-6-bromo-1,2,4-triazin-5(2H)-one. X-ray Struct. Anal. Online 32(7), 33–34. https://doi.org/10.2116/xraystruct.32.33.

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[8] CCDC 1535722 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/conts/retrieving.html (or from the CCDC, 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033; e-mail: deposit@ccdc.cam.ac.uk).

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Published

2017-04-22

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