5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde hemihydrate: a polarized electronic structure within hydrogen-bonded sheets of R-10(8)(34) rings

Jairo Quiroga; Jorge Trilleras; Justo Cobo; Christopher Glidewell

doi:10.1107/S0108270109053906

5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde hemihydrate: a polarized electronic structure within hydrogen-bonded sheets of R-10(8)(34) rings

Jairo Quiroga, Jorge Trilleras, Justo Cobo, Christopher Glidewell

School of Chemistry

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

1 Citation (Scopus)

Abstract

In the title compound, C11H11N3O center dot 0.5H(2)O, the water molecule lies across a twofold rotation axis in the space group Pbcn. The bond distances in the organic component provide evidence for polarization of the electronic structure. The molecular components are linked into puckered sheets of R-10(8)(34) rings by a combination of O-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds; adjacent sheets are weakly linked by an aromatic pi-pi stacking interaction. Comparisons are made with some fused-ring analogues.

Original language	English
Pages (from-to)	47-49
Number of pages	3
Journal	Acta Crystallographica Section C: Crystal Structure Communications
Volume	66
Issue number	1
DOIs	https://doi.org/10.1107/S0108270109053906
Publication status	Published - Jan 2010

Keywords

CENTER-DOT-O

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10.1107/S0108270109053906

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title = "5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde hemihydrate: a polarized electronic structure within hydrogen-bonded sheets of R-10(8)(34) rings",

abstract = "In the title compound, C11H11N3O center dot 0.5H(2)O, the water molecule lies across a twofold rotation axis in the space group Pbcn. The bond distances in the organic component provide evidence for polarization of the electronic structure. The molecular components are linked into puckered sheets of R-10(8)(34) rings by a combination of O-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds; adjacent sheets are weakly linked by an aromatic pi-pi stacking interaction. Comparisons are made with some fused-ring analogues.",

keywords = "CENTER-DOT-O",

author = "Jairo Quiroga and Jorge Trilleras and Justo Cobo and Christopher Glidewell",

year = "2010",

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doi = "10.1107/S0108270109053906",

language = "English",

volume = "66",

pages = "47--49",

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

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5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde hemihydrate: a polarized electronic structure within hydrogen-bonded sheets of R-10(8)(34) rings. / Quiroga, Jairo; Trilleras, Jorge; Cobo, Justo et al.
In: Acta Crystallographica Section C: Crystal Structure Communications, Vol. 66, No. 1, 01.2010, p. 47-49.

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

TY - JOUR

T1 - 5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde hemihydrate: a polarized electronic structure within hydrogen-bonded sheets of R-10(8)(34) rings

AU - Quiroga, Jairo

AU - Trilleras, Jorge

AU - Cobo, Justo

AU - Glidewell, Christopher

PY - 2010/1

Y1 - 2010/1

N2 - In the title compound, C11H11N3O center dot 0.5H(2)O, the water molecule lies across a twofold rotation axis in the space group Pbcn. The bond distances in the organic component provide evidence for polarization of the electronic structure. The molecular components are linked into puckered sheets of R-10(8)(34) rings by a combination of O-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds; adjacent sheets are weakly linked by an aromatic pi-pi stacking interaction. Comparisons are made with some fused-ring analogues.

AB - In the title compound, C11H11N3O center dot 0.5H(2)O, the water molecule lies across a twofold rotation axis in the space group Pbcn. The bond distances in the organic component provide evidence for polarization of the electronic structure. The molecular components are linked into puckered sheets of R-10(8)(34) rings by a combination of O-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds; adjacent sheets are weakly linked by an aromatic pi-pi stacking interaction. Comparisons are made with some fused-ring analogues.

KW - CENTER-DOT-O

U2 - 10.1107/S0108270109053906

DO - 10.1107/S0108270109053906

M3 - Article

SN - 0108-2701

VL - 66

SP - 47

EP - 49

JO - Acta Crystallographica Section C: Crystal Structure Communications

JF - Acta Crystallographica Section C: Crystal Structure Communications

IS - 1

ER -

5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde hemihydrate: a polarized electronic structure within hydrogen-bonded sheets of R-10(8)(34) rings

Abstract

Keywords

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