Crystal structure and Hirshfeld surface analysis of 1-(2,4-di-chloro-benz-yl)-5-methyl-N -(thio-phene-2-sulfon-yl)-1H -pyrazole-3-carboxamide

Acta Crystallographica. Section E, Crystallographic Communications
Abdullah AydinErden Banoğlu

Abstract

In the title compound, C16H13Cl2N3O3S2, the thio-phene ring is disordered in a 0.762 (3):0.238 (3) ratio by an approximate 180° rotation of the ring around the S-C bond linking the ring to the sulfonyl unit. The di-chloro-benzene group is also disordered over two sets of sites with the same occupancy ratio. The mol-ecular conformation is stabilized by intra-molecular C-H⋯Cl and C-H⋯N hydrogen bonds, forming rings with graph-set notation S(5). In the crystal, pairs of mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds, forming inversion dimers with graph-set notation R22(8) and R12(11), which are connected by C-H⋯O hydrogen-bonding inter-actions into ribbons parallel to (100). The ribbons are further connected into a three-dimensional network by C-H⋯π inter-actions and π-π stacking inter-actions between benzene and thio-phene rings, with centroid-to-centroid distances of 3.865 (2), 3.867 (7) and 3.853 (2) Å. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.

References

Sep 2, 1991·Carbohydrate Research·R N ComberJ A Secrist
Jan 28, 2009·Acta Crystallographica. Section D, Biological Crystallography·Anthony L Spek
Jan 1, 2008·Acta Crystallographica. Section E, Structure Reports Online·Mehmet AkkurtOrhan Büyükgüngör
Jan 1, 2009·Acta Crystallographica. Section E, Structure Reports Online·Abdullah Mohamed AsiriHafiz Muhammad Adeel Sharif
Aug 27, 2011·European Journal of Medicinal Chemistry·Burcu CalışkanErden Banoglu
Nov 8, 2011·Acta Crystallographica. Section E, Structure Reports Online·Hoong-Kun FunPrakash Shetty
Nov 8, 2011·Acta Crystallographica. Section E, Structure Reports Online·Hoong-Kun FunPrakash Shetty
May 17, 2012·Acta Crystallographica. Section E, Structure Reports Online·Ghulam MustafaMehmet Akkurt
May 17, 2012·Acta Crystallographica. Section E, Structure Reports Online·Ghulam MustafaMehmet Akkurt
May 4, 2013·European Journal of Medicinal Chemistry·Serkan LeventErden Banoglu
Dec 30, 2014·Acta Crystallographica. Section A, Foundations and Advances·George M Sheldrick
Jan 4, 2015·European Journal of Medicinal Chemistry·Ş Güniz Küçükgüzel, Sevil Şenkardeş
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Mar 12, 2015·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jialong Sun, Yuanming Zhou

❮ Previous
Next ❯

Software Mentioned

TONTO
CrystalExplorer

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Acta Crystallographica. Section E, Structure Reports Online
Hasan TürkmenMustafa Durgun
Acta Crystallographica. Section E, Structure Reports Online
Aziz-Ur-RehmanIslam Ullah Khan
Acta Crystallographica. Section E, Structure Reports Online
Yan-Xian Jin
Acta Crystallographica. Section E, Structure Reports Online
Mehmet AkkurtMahmoud A A El Remaily
© 2022 Meta ULC. All rights reserved