Hydrogen-bonded chains in 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]-pyrimidin-7(4H)-one and hydrogen-bonded chains of rings in 5-amino-3-trifluoromethyl-1H-1,2,4-triazole-5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (1/1), the co-crystal of a reaction product and one of its precursors

N  Boechat; K D B  Dutra; A L  Valverde; S M S V  Wardell; J N  Low; C  Glidewell

doi:10.1107/S0108270104020256

Hydrogen-bonded chains in 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]-pyrimidin-7(4H)-one and hydrogen-bonded chains of rings in 5-amino-3-trifluoromethyl-1H-1,2,4-triazole-5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (1/1), the co-crystal of a reaction product and one of its precursors

N Boechat, K D B Dutra, A L Valverde, S M S V Wardell, J N Low, C Glidewell

School of Chemistry

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Abstract

In the title compounds, C7H5F3N4O, (I), and C3H3F3N4.-C7H5F3N4O, (II), all of the molecular components exhibit some polarization of their molecular - electronic structures. The molecules in ( I) are linked into simple C( 6) chains, while in ( II), the components are linked by a combination of two-centre N - H...N and N - H...O, and three-centre N-H ...(O, N) hydrogen bonds into chains containing R-1(2)(5), R-2(1)(6) and R-2(2)(8) rings.

Original language	English
Number of pages	4
Journal	Acta Crystallographica Section C-Crystal Structure Communications
Volume	60
DOIs	https://doi.org/10.1107/S0108270104020256
Publication status	Published - Oct 2004

Keywords

ABSOLUTE-STRUCTURE

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Boechat, N., Dutra, K. D. B., Valverde, A. L., Wardell, S. M. S. V., Low, J. N., & Glidewell, C. (2004). Hydrogen-bonded chains in 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]-pyrimidin-7(4H)-one and hydrogen-bonded chains of rings in 5-amino-3-trifluoromethyl-1H-1,2,4-triazole-5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (1/1), the co-crystal of a reaction product and one of its precursors. Acta Crystallographica Section C-Crystal Structure Communications, 60. https://doi.org/10.1107/S0108270104020256

Boechat, N ; Dutra, K D B ; Valverde, A L et al. / Hydrogen-bonded chains in 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]-pyrimidin-7(4H)-one and hydrogen-bonded chains of rings in 5-amino-3-trifluoromethyl-1H-1,2,4-triazole-5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (1/1), the co-crystal of a reaction product and one of its precursors. In: Acta Crystallographica Section C-Crystal Structure Communications. 2004 ; Vol. 60.

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title = "Hydrogen-bonded chains in 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]-pyrimidin-7(4H)-one and hydrogen-bonded chains of rings in 5-amino-3-trifluoromethyl-1H-1,2,4-triazole-5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (1/1), the co-crystal of a reaction product and one of its precursors",

abstract = "In the title compounds, C7H5F3N4O, (I), and C3H3F3N4.-C7H5F3N4O, (II), all of the molecular components exhibit some polarization of their molecular - electronic structures. The molecules in ( I) are linked into simple C( 6) chains, while in ( II), the components are linked by a combination of two-centre N - H...N and N - H...O, and three-centre N-H ...(O, N) hydrogen bonds into chains containing R-1(2)(5), R-2(1)(6) and R-2(2)(8) rings.",

keywords = "ABSOLUTE-STRUCTURE",

author = "N Boechat and Dutra, \{K D B\} and Valverde, \{A L\} and Wardell, \{S M S V\} and Low, \{J N\} and C Glidewell",

year = "2004",

month = oct,

doi = "10.1107/S0108270104020256",

language = "English",

volume = "60",

journal = "Acta Crystallographica Section C-Crystal Structure Communications",

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Boechat, N, Dutra, KDB, Valverde, AL, Wardell, SMSV, Low, JN & Glidewell, C 2004, 'Hydrogen-bonded chains in 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]-pyrimidin-7(4H)-one and hydrogen-bonded chains of rings in 5-amino-3-trifluoromethyl-1H-1,2,4-triazole-5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (1/1), the co-crystal of a reaction product and one of its precursors', Acta Crystallographica Section C-Crystal Structure Communications, vol. 60. https://doi.org/10.1107/S0108270104020256

Hydrogen-bonded chains in 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]-pyrimidin-7(4H)-one and hydrogen-bonded chains of rings in 5-amino-3-trifluoromethyl-1H-1,2,4-triazole-5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (1/1), the co-crystal of a reaction product and one of its precursors. / Boechat, N ; Dutra, K D B ; Valverde, A L et al.
In: Acta Crystallographica Section C-Crystal Structure Communications, Vol. 60, 10.2004.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Hydrogen-bonded chains in 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]-pyrimidin-7(4H)-one and hydrogen-bonded chains of rings in 5-amino-3-trifluoromethyl-1H-1,2,4-triazole-5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (1/1), the co-crystal of a reaction product and one of its precursors

AU - Boechat, N

AU - Dutra, K D B

AU - Valverde, A L

AU - Wardell, S M S V

AU - Low, J N

AU - Glidewell, C

PY - 2004/10

Y1 - 2004/10

N2 - In the title compounds, C7H5F3N4O, (I), and C3H3F3N4.-C7H5F3N4O, (II), all of the molecular components exhibit some polarization of their molecular - electronic structures. The molecules in ( I) are linked into simple C( 6) chains, while in ( II), the components are linked by a combination of two-centre N - H...N and N - H...O, and three-centre N-H ...(O, N) hydrogen bonds into chains containing R-1(2)(5), R-2(1)(6) and R-2(2)(8) rings.

AB - In the title compounds, C7H5F3N4O, (I), and C3H3F3N4.-C7H5F3N4O, (II), all of the molecular components exhibit some polarization of their molecular - electronic structures. The molecules in ( I) are linked into simple C( 6) chains, while in ( II), the components are linked by a combination of two-centre N - H...N and N - H...O, and three-centre N-H ...(O, N) hydrogen bonds into chains containing R-1(2)(5), R-2(1)(6) and R-2(2)(8) rings.

KW - ABSOLUTE-STRUCTURE

UR - https://www.scopus.com/pages/publications/8344283546

U2 - 10.1107/S0108270104020256

DO - 10.1107/S0108270104020256

M3 - Article

SN - 1600-5759

SN - 0108-2701

VL - 60

JO - Acta Crystallographica Section C-Crystal Structure Communications

JF - Acta Crystallographica Section C-Crystal Structure Communications

ER -

Boechat N, Dutra KDB, Valverde AL, Wardell SMSV, Low JN, Glidewell C. Hydrogen-bonded chains in 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]-pyrimidin-7(4H)-one and hydrogen-bonded chains of rings in 5-amino-3-trifluoromethyl-1H-1,2,4-triazole-5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (1/1), the co-crystal of a reaction product and one of its precursors. Acta Crystallographica Section C-Crystal Structure Communications. 2004 Oct;60. doi: 10.1107/S0108270104020256

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