(<i>E</i>)-3-(4-Methoxyphenyl)-1-[4-(piperidin-1-yl)phenyl]prop-2-en-1-one

Jasinski, Jerry P.; Guild, Curtis; Narayana, B.; Nayak, Prakash S.; Yathirajan, H. S.

doi:10.1107/s1600536810026218

Cited by 2 publications

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“…The crystal structures of some of chalcones containing nitro group, (Fun et al, 2011) and (E)-3-(4-methoxyphenyl)-1-(3nitrophenyl)prop-2-en-1-one (Ma, 2007) have been reported. In continuation of our work on synthesis of chalcones (Jasinski et al, 2010b) we report here in the crystal structure of the title compound C 15 H 10 ClNO 3 , (I).…”

Section: S1 Commentmentioning

confidence: 93%

(2E)-1-(4-Chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

Yamuna¹,

Yathirajan²,

Jasinski³

et al. 2013

Acta Cryst E

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In the title compound, C15H10ClNO3, a substituted chalcone, the dihedral angle between the benzene rings is 5.1 (7)°. The nitro group makes a dihedral angle of 12.5 (3)° with the benzene ring to which it is attached. In the crystal, weak C—H⋯O interactions link the molecules into a one-dimensional array along [010]. The crystal studied was an inversion twin, with a refined ratio for the twin components of 0.6060 (9):0.3939 (1).

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Section: S1 Commentmentioning

confidence: 93%

(2E)-1-(4-Chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

Yamuna¹,

Yathirajan²,

Jasinski³

et al. 2013

Acta Cryst E

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Intermolecular Interactions in Crystal Structures of Imatinib-Containing Compounds

Вологжанина

Ushakov

Korlyukov

2020

IJMS

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Imatinib, one of the most used therapeutic agents to treat leukemia, is an inhibitor that specifically blocks the activity of tyrosine kinases. The molecule of imatinib is flexible and contains several functional groups able to take part in H-bonding and hydrophobic interactions. Analysis of molecular conformations for this drug was carried out using density functional theory calculations of rotation potentials along single bonds and by analyzing crystal structures of imatinib-containing compounds taken from the Cambridge Structural Database and the Protein Data Bank. Rotation along the N-C bond in the region of the amide group was found to be the reason for two relatively stable molecular conformations, an extended and a folded one. The role of various types of intermolecular interactions in stabilization of the particular molecular conformation was studied in terms of (i) the likelihood of H-bond formation, and (ii) their contribution to the Voronoi molecular surface. It is shown that experimentally observed hydrogen bonds are in accord with the likelihood of their formation. The number of H-bonds in ligand-receptor complexes surpasses that in imatinib salts due to the large number of donors and acceptors of H-bonding within the binding pocket of tyrosine kinases. Contribution of hydrophilic intermolecular interactions to the Voronoi molecular surface is similar for both conformations, while π...π stacking is more typical for the folded conformation of imatinib.

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(E)-3-(4-Methoxyphenyl)-1-[4-(piperidin-1-yl)phenyl]prop-2-en-1-one

Cited by 2 publications

References 10 publications

(2E)-1-(4-Chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

(2E)-1-(4-Chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

Intermolecular Interactions in Crystal Structures of Imatinib-Containing Compounds

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