A second orthorhombic polymorph of 4-{[(1 <i>E</i> ,2 <i>E</i> )-3-(4-methoxyphenyl)prop-2-en-1-ylidene]amino}-1,5-dimethyl-2-phenyl-1 <i>H</i> -pyrazol-3(2 <i>H</i> )-one

The second ortho-rhom-bic polymorph of the title compound, C<sub>21</sub>H<sub>21</sub>N<sub>3</sub>O<sub>2</sub>, (<b>I</b>), crystallizes in space group <i>Pna</i>2<sub>1</sub>, compared to <i>Pbca</i> for the first ortho-rhom-bic polymorph (<b>I<sup>i</sup></b> ) [Obasi <i>et al.</i> (2016 ▸). <i>J. Mol. Struct</i>. <b>1120</b>, 180-186]. The difference in the structure of the two polymorphs resides in the orientation of the 4-meth-oxy moiety of the (4-meth-oxy-phen-yl)allyl-idene unit with respect to the phenyl ring to which it is attached. Compound (<b>I</b>) also exhibits rotational disorder of the phenyl ring of the 4-amino-anti-pyrine moiety. In the crystal of (<b>I</b>), the mol-ecules are linked by C-H⋯O and C-H⋯N hydrogen bonds, forming a three-dimensional network. The conformations, Hirshfeld surfaces, and two-dimensional fingerprint plots of the two polymorphs and closely related structures are compared.

Authors

Institutions

Publication Details

Journal
Acta Crystallographica Section E Crystallographic Communications
Published
2026-02-03
DOI
https://doi.org/10.1107/s2056989026001039
Primary Topic
Crystal structures of chemical compounds
Type
article
Field-Weighted Citation Impact
0.00
Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

A second orthorhombic polymorph of 4-{[(1 E ,2 E )-3-(4-methoxyphenyl)prop-2-en-1-ylidene]amino}-1,5-dimethyl-2-phenyl-1 H -pyrazol-3(2 H )-one

M. G. Shankar, Aurélien Crochet, A. Subashini, R. Kumaravel et al.
Acta Crystallographica Section E Crystallographic Communications
Crystal structures of chemical compounds
article

A second orthorhombic polymorph of 4-{[(1 E ,2 E )-3-(4-methoxyphenyl)prop-2-en-1-ylidene]amino}-1,5-dimethyl-2-phenyl-1 H -pyrazol-3(2 H )-one

M. G. Shankar, Aurélien Crochet, A. Subashini, R. Kumaravel, K. Ramamurthi, Helen Stoeckli-Evans, T. C. Sabari Girisun
article en

Abstract

The second ortho-rhom-bic polymorph of the title compound, C<sub>21</sub>H<sub>21</sub>N<sub>3</sub>O<sub>2</sub>, (<b>I</b>), crystallizes in space group <i>Pna</i>2<sub>1</sub>, compared to <i>Pbca</i> for the first ortho-rhom-bic polymorph (<b>I<sup>i</sup></b> ) [Obasi <i>et al.</i> (2016 ▸). <i>J. Mol. Struct</i>. <b>1120</b>, 180-186]. The difference in the structure of the two polymorphs resides in the orientation of the 4-meth-oxy moiety of the (4-meth-oxy-phen-yl)allyl-idene unit with respect to the phenyl ring to which it is attached. Compound (<b>I</b>) also exhibits rotational disorder of the phenyl ring of the 4-amino-anti-pyrine moiety. In the crystal of (<b>I</b>), the mol-ecules are linked by C-H⋯O and C-H⋯N hydrogen bonds, forming a three-dimensional network. The conformations, Hirshfeld surfaces, and two-dimensional fingerprint plots of the two polymorphs and closely related structures are compared.

Acta Crystallographica Section E Crystallographic CommunicationsVol. 82(3)
University of Fribourg (CH), Anna University, Chennai (IN), Bharathidasan University (IN), University of Neuchâtel (CH)
Openalex Percentile: Top 66%
Crystal structures of chemical compounds
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.

A second orthorhombic polymorph of 4-{[(1 <i>E</i> ,2 <i>E</i> )-3-(4-methoxyphenyl)prop-2-en-1-ylidene]amino}-1,5-dimethyl-2-phenyl-1 <i>H</i> -pyrazol-3(2 <i>H</i> )-one — M. G. Shankar, Aurélien Crochet, et al. · Acta Crystallographica Section E Crystallographic Communications (2026) | TGRS Research Map | TGRS