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(2E)-1-(4-Methyl-phen-yl)-3-(2,3,5-trichloro-phen-yl)prop-2-en-1-one.

ABSTRACT: In the title mol-ecule, C(16)H(11)Cl(3)O, the dihedral angle between the two benzene rings is 33.2?(1)°. The crystal packing is stabilized by C-H?O hydrogen bonds.

SUBMITTER: Thiruvalluvar A

PROVIDER: S-EPMC2915018 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

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(2E)-1-(4-Methyl-phen-yl)-3-(2,3,5-trichloro-phen-yl)prop-2-en-1-one.

Thiruvalluvar A A Subramanyam M M Butcher R J RJ Karegoudar Prakash P Holla B Shivarama BS

Acta crystallographica. Section E, Structure reports online 20071206 Pt 1

In the title mol-ecule, C(16)H(11)Cl(3)O, the dihedral angle between the two benzene rings is 33.2 (1)°. The crystal packing is stabilized by C-H⋯O hydrogen bonds. ...[more]

PMID: 21200937

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(2E)-3-(4-Methyl-phen-yl)-1-(pyridin-3-yl)prop-2-en-1-one.

Project description:The title compound, C(15)H(13)NO, has two crystallographically independent mol-ecules in the asymmetric unit which differ principally in the periplanar angle formed by the benzene and pyridine rings [41.41?(3) and 17.92?(5)°]. The mol-ecules exhibit an E conformation between the keto group with respect to the olefin double bond.

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(2E)-3-(3-Bromo-4-meth-oxy-phen-yl)-1-(4-methyl-phen-yl)prop-2-en-1-one.

Project description:The overall shape of the mol-ecule of the title compound, C(17)H(15)BrO(2), can be described by the dihedral angles between three planar fragments: 1-bromo-2-meth-oxy-phenyl ring [maximum deviation = 0.003?(2)?Å], the central prop-2-en-1-one chain [maximum deviation = 0.005?(2)?Å], and the methyl-phenyl ring [maximum deviation = 0.004?(2)?Å]. The terminal planes are twisted by 10.37?(12)°, while the central plane is almost coplanar with the methyl-phenyl ring [3.30?(13)°], but the dihedral angle with the other phenyl ring is significantly larger [8.76?(16)°]. In the crystal, mol-ecules are linked into chains along [001] by three C-H?O hydrogen bonds. These chains inter-act with each other by means of weak ?-? contacts [centroid-centroid distances = 3.73?(1) and 3.44?(1)?Å]. An inter-molecular C-H?Br inter-action also occurs.

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(2E)-1-(2-Hy-droxy-5-methyl-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(17)H(16)O(3), the dihedral angle between the aromatic rings is 4.59?(7)° and an intra-molecular O-H?O hydrogen bond generates an S(6) ring. In the crystal, adjacent mol-ecules are linked by C-H?O hydrogen bonds, leading to the formation of [001] supra-molecular chains. Weak C-H?? inter-actions consolidate the packing.

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(2E)-3-(4-Methyl-phen-yl)-1-(2-methyl-4-phenyl-quinolin-3-yl)prop-2-en-1-one monohydrate.

Project description:The title hydrate, C(26)H(21)NO·H(2)O, exhibits significant twists of the benzene ring [dihedral angle = 87.24?(6)°] and chalcone residue [C-C-C-C torsion angle = -94.46?(17)°] out of the plane through the quinoline ring system. The conformation about the C=C bond [1.341?(2)?Å] is E. The solvent water mol-ecule forms hydrogen bonds to carbonyl O and quinoline N atoms derived from two mol-ecules and through the application of a centre of inversion, a 16-membered {?HOH?OC(3)N}(2) synthon is formed to stabilize the resulting tetra-meric (two organic mol-ecules plus two water mol-ecules) aggregate. These are connected into a two-dimensional array via two C-H?O contacts, also involving the water mol-ecule. The layers stack along the c axis, being linked by C-H?? inter-actions.

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The crystal structures of two chalcones: (2E)-1-(5-chloro-thio-phen-2-yl)-3-(2-methyl-phen-yl)prop-2-en-1-one and (2E)-1-(anthracen-9-yl)-3-[4-(propan-2-yl)phen-yl]prop-2-en-1-one.

Project description:In the crystal of compound (I), C14H11ClOS, mol-ecules are linked by C-H?O hydrogen bonds to form simple C(5) chains. Compound (II), C26H22O, crystallizes with Z' = 2 in space group P-1; one of the mol-ecules is fully ordered but the other is disordered over two sets of atomic sites having occupancies 0.644?(3) and 0.356?(3). The two disordered components differ from one another in the orientation of the isopropyl substituents, and both differ from the ordered mol-ecules in the arrangement of the central propenone spacer unit, so that the crystal of (II) contains three distinct conformers. The ordered and disordered conformers each form a C(8) chain built from a single type of C-H?O hydrogen bond but those formed by the disordered conformers differ from that formed by the ordered form.

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Crystal structure of (2E)-3-[4-(di-methyl-amino)-phen-yl]-1-(thio-phen-2-yl)prop-2-en-1-one.

Project description:The equimolar reaction between 4-(di-methyl-amino)-benzaldehyde and 2-acetyl-thio-phene in basic ethano-lic solution yields the title compound, C15H15NOS, whose mol-ecular structure matches the asymmetric unit. The mol-ecule is not planar, the dihedral angle between the aromatic and the thio-phene rings being 11.4?(2)°. In the crystal, mol-ecules are linked by C-H?O and weak C-H?S inter-actions along [100], forming R22 (8) rings, and by weak C-H?O inter-actions along [010], forming chains with a C(6) graph-set motif. In addition, mol-ecules are connected into centrosymmetric dimers by weak C-H?? inter-actions, as indicated by the Hirshfeld surface analysis. The most important contributions for the crystal structure are the H?H (46.50%) and H?C (23.40%) inter-actions. The crystal packing resembles a herringbone arrangement when viewed along [100]. A mol-ecular docking calculation of the title compound with the neuraminidase enzyme was carried out. The enzyme shows (ASN263)N-H?O, (PRO245)C-H?Cg(thio-phene ring) and (AGR287)C-H?N inter-molecular inter-actions with the title compound. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0181?(8).

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(2E)-1-(4-Amino-phen-yl)-3-(2,4-dichloro-phen-yl)prop-2-en-1-one.

Project description:The title compound, C(15)H(11)Cl(2)NO, is approximately planar (r.m.s. deviation = 0.062?Å) and contains a single C=C double bond in a trans (E) configuration. The crystal packing is stabilized by intermolecular N-H?N and N-H?O inter-molecular hydrogen bonding.

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(2E)-1-(3-Chloro-phen-yl)-3-(4-chloro-phen-yl)prop-2-en-1-one.

Project description:The title compound, C(15)H(10)Cl(2)O, is a chalcone with 3-chloro-phenyl and 4-chloro-phenyl substituents bonded at the opposite ends of a propenone group, the biologically active region. The dihedral angle between mean planes of these two chloro-substituted benzene rings is 46.7?(7)° compared to 46.0?(1) and 32.4?(1)° in similar published sructures. The angles between the mean plane of the prop-2-en-1-one group and the mean planes of the 3-chloro-phenyl and 4-chloro-phenyl rings are 24.1?(2) and 29.63°, respectively. While no classical hydrogen bonds are present, weak inter-molecular C-H??-ring inter-actions are observed, which contribute to the stability of crystal packing.

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(2E)-1-(4-Chloro-phen-yl)-3-(4-nitro-phen-yl)prop-2-en-1-one.

Project description: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 inter-actions link the mol-ecules 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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(2E)-3-(4-Bromo-phen-yl)-1-(3-chloro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(10)BrClO, the dihedral angle between mean planes of the bromo- and chloro-substituted benzene rings is 46.2?(2)° compared to 45.20?(9)° in the structure with the Cl substituent in the meta position of the aromatic ring. The dihedral angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 4-bromo-phenyl and 3-chloro-phenyl rings are 28.7?(5) and 24.2?(4)°, respectively. In the crystal, weak inter-molecular C-H?? inter-actions occur.

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