Ethyl 3-ferrocenyl-1-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxylate

Ilia A. Guzei; Lara C. Spencer; Apollinaire Munyaneza; James Darkwa

doi:10.1107/S160053681105238X

Ethyl 3-ferrocenyl-1-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxylate

Ilia A. Guzei, Lara C. Spencer, Apollinaire Munyaneza, James Darkwa

Chemical Sciences

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

1 Citation (Scopus)

Abstract

The title compound, [Fe(C ₅H ₅)(C ₁₇H ₁₆N ₃O ₂)], crystallizes with an essentially eclipsed conformation of the cyclopentadienyl (Cp) rings. The unsubstituted ring is disordered over two positions with the major component being present 90(1)% of the time. The substituted Cp ring, the pyrazole ring and three atoms of the ethoxycarbonyl group form a conjugated π-system. These 13 atoms are coplanar within 0.09 Å.

Original language	English
Pages (from-to)	m35-m36
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	68
Issue number	1
DOIs	https://doi.org/10.1107/S160053681105238X
Publication status	Published - Jan 2012

Keywords

Data-to-parameter ratio = 14.8
Disorder in main residue
Mean σ(C-C) = 0.002 Å
R factor = 0.025
Single-crystal X-ray study
T = 296 K
wR factor = 0.068

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

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title = "Ethyl 3-ferrocenyl-1-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxylate",

abstract = "The title compound, [Fe(C 5H 5)(C 17H 16N 3O 2)], crystallizes with an essentially eclipsed conformation of the cyclopentadienyl (Cp) rings. The unsubstituted ring is disordered over two positions with the major component being present 90(1)% of the time. The substituted Cp ring, the pyrazole ring and three atoms of the ethoxycarbonyl group form a conjugated π-system. These 13 atoms are coplanar within 0.09 {\AA}.",

keywords = "Data-to-parameter ratio = 14.8, Disorder in main residue, Mean σ(C-C) = 0.002 {\AA}, R factor = 0.025, Single-crystal X-ray study, T = 296 K, wR factor = 0.068",

author = "Guzei, {Ilia A.} and Spencer, {Lara C.} and Apollinaire Munyaneza and James Darkwa",

year = "2012",

month = jan,

doi = "10.1107/S160053681105238X",

language = "English",

volume = "68",

pages = "m35--m36",

journal = "Acta Crystallographica Section E: Structure Reports Online",

issn = "1600-5368",

number = "1",

}

TY - JOUR

T1 - Ethyl 3-ferrocenyl-1-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxylate

AU - Guzei, Ilia A.

AU - Spencer, Lara C.

AU - Munyaneza, Apollinaire

AU - Darkwa, James

PY - 2012/1

Y1 - 2012/1

N2 - The title compound, [Fe(C 5H 5)(C 17H 16N 3O 2)], crystallizes with an essentially eclipsed conformation of the cyclopentadienyl (Cp) rings. The unsubstituted ring is disordered over two positions with the major component being present 90(1)% of the time. The substituted Cp ring, the pyrazole ring and three atoms of the ethoxycarbonyl group form a conjugated π-system. These 13 atoms are coplanar within 0.09 Å.

AB - The title compound, [Fe(C 5H 5)(C 17H 16N 3O 2)], crystallizes with an essentially eclipsed conformation of the cyclopentadienyl (Cp) rings. The unsubstituted ring is disordered over two positions with the major component being present 90(1)% of the time. The substituted Cp ring, the pyrazole ring and three atoms of the ethoxycarbonyl group form a conjugated π-system. These 13 atoms are coplanar within 0.09 Å.

KW - Data-to-parameter ratio = 14.8

KW - Disorder in main residue

KW - Mean σ(C-C) = 0.002 Å

KW - R factor = 0.025

KW - Single-crystal X-ray study

KW - T = 296 K

KW - wR factor = 0.068

UR - http://www.scopus.com/inward/record.url?scp=84855402667&partnerID=8YFLogxK

U2 - 10.1107/S160053681105238X

DO - 10.1107/S160053681105238X

M3 - Article

AN - SCOPUS:84855402667

SN - 1600-5368

VL - 68

SP - m35-m36

JO - Acta Crystallographica Section E: Structure Reports Online

JF - Acta Crystallographica Section E: Structure Reports Online

IS - 1

ER -

Ethyl 3-ferrocenyl-1-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxylate

Abstract

Keywords

ASJC Scopus subject areas

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