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Crystal and molecular structure of 1-amino-4-methoxycarbonyl-3-methyl-8-oxopyrazolo[1,5-a]pyrimidine monohydrate from laboratory powder data

Published online by Cambridge University Press:  10 January 2013

V. V. Chernyshev ,
A. V. Yatsenko ,
V. A. Tafeenko ,
E. J. Sonneveld ,
H. Schenk  and
V. A. Makarov
V. V. Chernyshev
Affiliation:
Moscow State University, Department of Chemistry, 119899 Moscow, Russia
A. V. Yatsenko
Affiliation:
Moscow State University, Department of Chemistry, 119899 Moscow, Russia
V. A. Tafeenko
Affiliation:
Moscow State University, Department of Chemistry, 119899 Moscow, Russia
E. J. Sonneveld
Affiliation:
University of Amsterdam, Laboratory of Crystallography, Nieuwe Achtergracht 166, Amsterdam, 1018 WV, The Netherlands
H. Schenk
Affiliation:
University of Amsterdam, Laboratory of Crystallography, Nieuwe Achtergracht 166, Amsterdam, 1018 WV, The Netherlands
V. A. Makarov
Affiliation:
State Scientific Center “NIOPIK,” Department of Medicinal Chemistry, B. Sadovaya str. 1-4, 103787 Moscow, Russia
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Abstract

The crystal structure of 1-amino-4-methoxycarbonyl-3-methyl-8-oxopyrazolo[1,5-a]pyrimidine monohydrate, C9H10N4O3·H2O, from the family of pyrazolo[1,5-a]pyrimidines which demonstrate an activity against the influenzavirus A and coxsackievirus B3, has been determined from laboratory (Guinier-Johannson photograph) powder diffraction data using a grid search procedure. Parameters of the monoclinic cell (P21/a, No. 14, Z=4) at 295 K are a=11.599(7) Å, b=11.550(7) Å, c=8.575(5) Å, β=110.76(4)°. Rietveld refinement (full-pattern-decomposition) gave χ2=4.8(4.5), Rp=0.048(0.043), Rwp=0.065(0.062). The observed microstrain-induced anisotropy of diffraction line broadening was approximated by a quartic form in h,k,l. The obtained results allowed to distinguish between several isomers which were indistinguishable by others methods.

Type
Research Article
Information
Powder Diffraction , Volume 14 , Issue 4 , December 1999 , pp. 289 - 292
Copyright
Copyright © Cambridge University Press 1999

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