The conformation about the ethene bond [1.316 (3) Å] in the title compound, C25H18BrNO, is E. The quinoline ring forms dihedral angles of 67.21 (10) and 71.68 (10)° with the benzene and bromo-substituted benzene rings, respectively. Highlighting the non-planar arrangement of aromatic rings, the dihedral angle formed between the benzene rings is 58.57 (12)°. © 2010.

Sarveswari S

Department of Chemistry

School of Advanced Sciences

Vellore Campus

Vijayakumar V

Prasath R

Narasimhamurthy T

Tiekink E.R.T.

Fulltext

Vellore Institute of Technology (VIT) is a private university located in&nbsp;Tamil Nadu, India. Founded in 1984, as Vellore Engineering College, the institution offers 20 undergraduate, 34 postgraduate, four integrated and four research programs. It has campuses in Vellore, Amravati, Bhopal and Chennai.

VIT is one of the top ranked private universities in India according to NIRF, THE and QS Rankings.&nbsp;Govt. of India has recognized&nbsp;VIT, Vellore as an&nbsp;Institution of Eminence. This has allowed VIT to take independent quality initiatives and move up in world ranking.

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VIT University

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

Acta Crystallographica Section E Structure Reports Online

The title compounds, namely Methyl 2-methyl- 4 -phenylquinoline-3- carboxylate (I), C 18H 15NO 2, and (2E)-3-(3,4-dimethoxyphenyl)-1-(2-methyl-4 -phenylquinolin- 3-yl)prop-2-en-1-one (II), C 27H 23NO 3, comprising of the phenyl ring, exhibit differences in conformational behaviour with respect to the plane of the quinoline fragment. (I) contains the methyl ester moiety whereas (II) contains the chalcone fragment, consisting of a double bond and phenyl group containing dimethoxy groups as substituents. The dihedral angles between the phenyl group and the quinoline ring is 82.77 (7)° in (I), and 79.02 (8)° in (II) respectively. It is the weak C-H···O=C H-bond and C-H··· π interactions which dictate packing of molecules in (I). In (II), it is C-H···N and C- H··· π, involving the dimethoxy ring, which controls packing of molecules in the crystal lattice. In addition, p·· ·p aromatic stacking interactions involving the quinoline fragment is present in all the molecules. © Springer Science+Business Media, LLC 2012.

Journal of Chemical Crystallography

Synthesis and an Evaluation of Molecular Conformation and Crystal Packing in Two Substituted 4-Phenylquinolines

Two independent molecules comprise the asymmetric unit of the title chalcone, C25H17Cl2NO, and while each has an E configuration about the ethyl-ene double bond, they differ in the relative orientations of the carbonyl and ethyl-ene double bonds within the prop-2-en-1-one residues, i.e. anti and syn. For each molecule, the benzene [dihedral angles = 71.04 (9) and 73.34 (12)°] and prop-2-en-1-one [C - C - C - O = 91.2 (2) and -119.1 (3)°] substituents are twisted out of the plane of the quinoline moiety to which they are attached. The crystal structure is stabilized by C - H⋯π and π-π [Cg(quinoline) ⋯Cg(quinoline) = 3.7809 (12) and 3.8446 (11) Å] interactions.

(2E)-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one

The title hydrate, C26H21NO·H2O, 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⋯OC3N}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⋯π inter-actions.

(2E)-3-(4-Methylphenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one monohydrate

In the title compound, C25H18ClNO, the conformation about the C=C double bond is E. Significant twists are evident in the molecule, with the benzene ring forming a dihedral angle of 53.92 (11)° with the quinolinyl residue. Further, the chalcone residue is approximately perpendicular to the quinolinyl residue [Cq-Cq-Cc-O c torsion angle =-104.5 (3)°, where q = quinolinyl and c = chalcone]. In the crystal, the presence of C-H⋯O and C-H⋯π inter-actions leads to supra-molecular layers lying parallel to (1̄02).

(2E)-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)-3-phenylprop-2-en-1-one

The title hydrate, C27H23NO2·H 2O, features an almost planar quinoline residue (r.m.s. deviation = 0.015 Å) with the benzene [dihedral angle = 63.80 (7) °] and chalcone [C - C - C - O torsion angle = -103.38 (18)°] substituents twisted significantly out of its plane. The configuration about the C=C bond [1.340 (2) Å] is E. In the crystal, mol-ecules related by the 21 symmetry operation are linked along the b axis via water mol-ecules that form O - H⋯Oc and O - H⋯Nq hydrogen bonds (c = carbonyl and q = quinoline). A C - H⋯O inter-action also occurs.

(2E)-3-(4-Ethoxyphenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one monohydrate

Journal of Applied Crystallography

publCIF: software for editing, validating and formatting crystallographic information files

ChemInform

ChemInform Abstract: Bioactivities of Chalcones

Acta Crystallographica Section D Biological Crystallography

Structure validation in chemical crystallography

<jats:p>An account is given of the development of the<jats:italic>SHELX</jats:italic>system of computer programs from<jats:italic>SHELX</jats:italic>-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in<jats:italic>SHELX</jats:italic>, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long.<jats:italic>SHELXL</jats:italic>is the most widely used program for small-molecule refinement and<jats:italic>SHELXS</jats:italic>and<jats:italic>SHELXD</jats:italic>are often employed for structure solution despite the availability of objectively superior programs.<jats:italic>SHELXL</jats:italic>also finds a niche for the refinement of macromolecules against high-resolution or twinned data;<jats:italic>SHELXPRO</jats:italic>acts as an interface for macromolecular applications.<jats:italic>SHELXC</jats:italic>,<jats:italic>SHELXD</jats:italic>and<jats:italic>SHELXE</jats:italic>are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for<jats:italic>high-throughput</jats:italic>phasing. This paper could serve as a general literature citation when one or more of the open-source<jats:italic>SHELX</jats:italic>programs (and the Bruker AXS version<jats:italic>SHELXTL</jats:italic>) are employed in the course of a crystal-structure determination.</jats:p>

Journal	Acta Crystallographica Section E Structure Reports Online
Publisher	International Union of Crystallography (IUCr)
ISSN	16005368
Open Access	No