(Z)-Ethyl 2-cyano-2-{2-[5,6-dimethyl-4-(thio-phen-2-yl)-1H-pyrazolo-[3,4-b]pyridin-3-yl]hydrazinylidene}acetate.
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In the title compound, C17H16N6O2S, an intramolecular N—H⋯O interaction generates an S(6) ring, where the pyridine ring makes a dihedral angle of 71.38 (11)° with the thiophene ring.Abstract:
In the title compound, C17H16N6O2S, an intramolecular N—H⋯O interaction generates an S(6) ring. The pyridine ring makes a dihedral angle of 71.38 (11)° with the thiophene ring. In the crystal, molecules are linked by a pair of N—H⋯N hydrogen bonds, forming an inversion dimer. The dimers are stacked in columns along the b axis through weak intermolecular C—H⋯N hydrogen bonds.read more
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Two isostructural 3-(5-ar-yloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(thio-phen-2-yl)prop-2-en-1-ones: disorder and supra-molecular assembly.
Mohammed A. E. Shaibah,Hemmige S. Yathirajan,Nagaraj Manju,Balakrishna Kalluraya,Ravindranath S. Rathore,Christopher Glidewell +5 more
TL;DR: In each of two isostructural 3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(thiophen- 2-yl)prop-2-en- 1-ones, the thiophene unit is disordered over two sets of atomic sites and a combination of C—H⋯N and C—O hydrogen bonds link the molecules into sheets.
References
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A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
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Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals
TL;DR: In this article, a review of the most promising systematic approaches to resolving this enigma was initially developed by the late M. C. Etter, who applied graph theory to recognize, and then utilize, patterns of hydrogen bonding for the understanding and design of molecular crystals.
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Design and synthesis of celecoxib and rofecoxib analogues as selective cyclooxygenase-2 (COX-2) inhibitors: Replacement of sulfonamide and methylsulfonyl pharmacophores by an azido bioisostere
TL;DR: Celecoxib and rofecoxib analogues, in which the respective SO2NH2 and SO2Me hydrogen-bonding pharmacophores were replaced by a dipolar azido bioisosteric substituent, exhibited good oral antiinflammatory and analgesic activities.
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4-(4-cycloalkyl/aryl-oxazol-5-yl)benzenesulfonamides as selective cyclooxygenase-2 inhibitors: enhancement of the selectivity by introduction of a fluorine atom and identification of a potent, highly selective, and orally active COX-2 inhibitor JTE-522(1).
TL;DR: This work led to the identification of a potent, highly selective, and orally active COX-2 inhibitor JTE-522, which is currently in phase II clinical trials for the treatment of rheumatoid arthritis, osteoarthritis, and acute pain.
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Coordination modes of 5-pyrazolones : A solid-state overview
TL;DR: In this article, the coordination modes of 5-pyrazolones are reviewed in light of the available X-ray diffraction studies of their complexes, and the coordination behavior of the molecules without any donor atoms other than those associated with the pyrazolone ring is discussed.