The 1,4-dihydro-pyridine ring in the title hydrate, C17H 18BrNO2·H2O, has a flattened-boat conformation, and the benzene ring is occupies a position orthogonal to this [dihedral angle: 82.19 (16)°]. In the crystal packing, supra-molecular arrays mediated by N - H⋯Owater and Owater - H⋯Ocarbonyl hydrogen bonding are formed in the bc plane. A highly disordered solvent mol-ecule is present within a mol-ecular cavity defined by the organic and water mol-ecules. Its contribution to the electron density was removed from the observed data in the final cycles of refinement and the formula, mol-ecular weight and density are given without taking into account the contribution of the solvent mol-ecule.

Sarveswari S

Department of Chemistry

School of Advanced Sciences

Vellore Campus

Vijayakumar V

Reddy P.B

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.

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1-[5-Acetyl-4-(4-bromo­phen­yl)-2,6-dimethyl-1,4-dihydro­pyridin-3-yl]ethanone monohydrate

Acta Crystallographica Section E Structure Reports Online

Abstract Synthesis of 1,4-dihydropyridines by three-component condensation reaction of aldehyde, 1,3-dicarbonyl compounds, and ammonium acetate have been found to be efficiently catalyzed by uranyl nitrate hexahydrate [UO2(NO3)2 ·6H2O] at room temperature under ultrasound irradiation. This novel synthetic method offers the advantages of high yields, short reaction times, simplicity, and easy workup compared to the conventional methods reported in the literature. © 2014 Springer Science+Business Media Dordrecht.

Research on Chemical Intermediates

Ultrasound-mediated, uranyl nitrate hexahydrate-catalyzed synthesis of 1,4-dihydropyridines under mild conditions

Organic Preparations and Procedures International

PEG400-Lithium Carbonate Catalyzed Synthesis of 1,4-Dihydropyridines under Solvent-free Conditions

In the title compound, C 23H 26O 4, the two cyclo-hexene rings adopt envelope conformations whereas the pyran ring adopts a boat conformation. In the crystal, pairs of inter-molecular O - H⋯O hydrogen bonds link the molecules into inversion dimers.

9-(4-Hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,6,9-tetrahydro-3H-xanthene-1,8(2H,7H)-dione

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

Examination of the symmetric Hantzsch 1,4-dihydropyridine ester derivatives of the prototypical nifedipine molecule indicates the tendency of this class of molecule to form a common packing motif. Crystal structure analysis of 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic diesters and analogs reveals that they form extended chains, characterized as the C(6) packing motif, via intermolecular (amine) N—H...O=C (C3,C5 carbonyl) hydrogen bonds. In addition, all the prepared derivatives also satisfy the basic structural requirements for their high binding efficiency to the receptor. The reproducible C (6) packing motif observed among these compounds has a use in the design of solid-state materials.

Acta Crystallographica Section B Structural Science

Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs

Journal of Applied Crystallography

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

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>

Acta Crystallographica Section A Foundations of Crystallography

A short history ofSHELX

Anti-Corrosion Methods and Materials

Bruker AXS announces SMART BREEZE™

1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate

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