The title compound, C 6H 10N 2O, is a zwitterionic pyrazole derivative. The crystal packing is predominantly governed by a three-center iminium-amine N + - H⋯O -⋯H - N inter-action, leading to an undulating sheet-like structure lying parallel to (100).

Sarveswari S

Department of Chemistry

School of Advanced Sciences

Vellore Campus

Vijayakumar V

Rathore R.S

Narasimhamurthy T

Ragavan R.V

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

Acta Crystallographica Section E Structure Reports Online

Organic and Medicinal Chemistry Letters

β-Keto esters from ketones and ethyl chloroformate: a rapid, general, efficient synthesis of pyrazolones and their antimicrobial, in silico and in vitro cytotoxicity studies

A series of β-keto esters were synthesized from heteroaryl esters and ethyl acetate using LiHMDS as base at -50 to -30 °C. The increase in yields of cross condensed product were observed and the percentage of self condensed product was reduced drastically by applying the suitable base (LiHMDS), solvent and the minimum amount of ethyl acetate. All these β-keto esters were characterized using 1H NMR, 13C NMR and mass spectral data. A plausible mechanism is also depicted to prove the formation of trans-esterified products. All the synthesized compounds were subjected to test for their cytotoxicity towards various cancer cell lines and also tested for their antimicrobial activity towards various bacterial and fungal strains and some of them were found to have promising activity. © 2012 Elsevier Ltd. All rights reserved.

Bioorganic & Medicinal Chemistry Letters

Simple, fast and efficient synthesis of β-keto esters from the esters of heteroaryl compounds, its antimicrobial study and cytotoxicity towards various cancer cell lines

A new semiorganic compound namely, 2-carboxy pyridinium dihydrogen phosphate (2CPDP) was synthesised and grown as single crystals by slow evaporation solution growth technique. Single crystal XRD showed that 2CPDP belongs to monoclinic crystal system with space group P21/n. The molecular structure was further confirmed by modern spectroscopic techniques like FT-NMR (1H, 13C &amp; 31P), FT-IR, UV-Vis-NIR and Fluorescence. The UV-Vis-NIR analysis revealed suitability of the crystal for nonlinear optical applications. The photo active nature of the material is established from fluorescence studies. TG-DSC analysis showed that 2CPDP was thermally stable up to 170 °C. The dependence of dielectric properties on frequency and temperature were also studied. Nonlinear optical absorption determined from open aperture Z-Scan analysis by employing picosecond Nd-YAG laser, revealed that 2CPDP can serve as a promising candidate for optical limiting applications.

Optical Materials

Synthesis, growth, structure and nonlinear optical properties of a semiorganic 2-carboxy pyridinium dihydrogen phosphate single crystal

Novel 1,5-diaryl pyrazole derivatives viz. 5-(4-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxamides (2a-e, 3, 3a-f), 2-(5-(4-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-yl)thiazoles (6a-c,7, 8, 9a-c, 10, 11) were synthesized by varying the active part (amide group) of pyrazole, characterized using IR, (1)H NMR, mass spectral data and screened for their antibacterial activity against Escherichia coli (ATTC-25922), Staphylococcus aureus (ATTC-25923), Pseudomonas aeruginosa (ATTC-27853), Klebsiella pneumonia. Similarly all these compounds were screened for their antifungal activity against Aspergillus flavus (NCIM No. 524), Aspergillus fumigates (NCIM No. 902), Penicillium marneffei and Trichophyton mentagrophytes. Interestingly all the synthesized compounds exhibited good antibacterial (except 2a-c, 8, 9a) and antifungal activity (except 2a-c, 6a, 8, 9a).

European Journal of Medicinal Chemistry

Synthesis and antimicrobial activities of novel 1,5-diaryl pyrazoles

α-Oxy/thio substituted-β-keto esters were synthesized through an efficient cross-Claisen condensation of aryl oxy/thio acetic acid ethyl esters with acid chlorides, then it is converted in situ into 4-oxy/thio substituted-1H-pyrazol-5(4H)-ones by the addition of hydrazine or hydrazine derivatives and screened for their antibacterial, antifungal activities. © 2009 Elsevier Masson SAS. All rights reserved.

Synthesis of some novel bioactive 4-oxy/thio substituted-1H-pyrazol-5(4H)-ones via efficient cross-Claisen condensation

Acta Crystallographica Section D Biological Crystallography

Structure validation in chemical crystallography

Acta Crystallographica Section C Crystal Structure Communications

Hydrogen-bonded sheets in 2-(2-aminophenyl)-1H-benzimidazol-3-ium dihydrogen phosphate

<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