The 1:1 adduct of caffeine and 2-(1,3-dioxoisoindolin-2-yl)acetic acid

Bhatti, Moazzam H.; Yunus, Uzma; Saeed, Sohail; Shah, Syed Raza; Wong, Wing Tak

doi:10.1107/s1600536811030182

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2015

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“…The fused isoindoline ring makes a dihedral angle of 65.45 (7) ∘ to the arene ring. The bond parameters in the structure are closely related to values in closely related structures [12][13][14]. The torsion angle C10-C9-N2-N1 is 179.68(18) ∘ which confirms that the side chain conformation of the molecule is defined as the anticonformation.…”

Section: Resultssupporting

confidence: 53%

Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N-(1,3-Dioxoisoindolin-2yl)benzamide

Bülbül

Köysal

Dege

et al. 2015

Journal of Crystallography

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The compound N-(1,3-dioxoisoindolin-2yl)benzamide, C15H10N2O3, was prepared by the heating of an ethanolic solution of 2-hydroxy-1H-isoindole-1,3(2H)-dione and 4-chloroaniline. The product was characterised using a combination of IR spectroscopy, SEM, and single crystal X-ray diffraction techniques. In addition to the experimental analysis, theoretical calculations were used to investigate the crystal structure in order to compare experimental and theoretical values. The X-ray diffraction analysis shows that the compound crystallises in the monoclinic space group P21/c with the geometric parameters of a=13.5324(11) Å, b=9.8982(8) Å, c=9.7080(8) Å, and β=95.425(6)°. The crystal structure is held together by a network of N-H⋯O hydrogen bonds involving the carboxamide group.

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Section: Resultssupporting

confidence: 53%

Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N-(1,3-Dioxoisoindolin-2yl)benzamide

Bülbül

Köysal

Dege

et al. 2015

Journal of Crystallography

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The 1:1 adduct of caffeine and 2-(1,3-dioxoisoindolin-2-yl)acetic acid

Abstract: In the crystal structure of the title adduct [systematic name: 2-(1,3-dioxoisoindolin-2-yl)acetic acid–1,3,7-trimethyl-1,2,3,6-tetrahydro-7H-purine-2,6-dione (1/1)], C8H10N4O2·C10H7NO4, the components are linked by an O—H⋯N hydrogen-bond and no proton transfer occurs.

Cited by 1 publication

References 8 publications

Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N-(1,3-Dioxoisoindolin-2yl)benzamide

Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N-(1,3-Dioxoisoindolin-2yl)benzamide

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The 1:1 adduct of caffeine and 2-(1,3-dioxoisoindolin-2-yl)acetic acid

Abstract: In the crystal structure of the title adduct [systematic name: 2-(1,3-dioxoisoindolin-2-yl)acetic acid–1,3,7-trimethyl-1,2,3,6-tetra­hydro-7H-purine-2,6-dione (1/1)], C8H10N4O2·C10H7NO4, the components are linked by an O—H⋯N hydrogen-bond and no proton transfer occurs.

Cited by 1 publication

References 8 publications

Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N-(1,3-Dioxoisoindolin-2yl)benzamide

Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N-(1,3-Dioxoisoindolin-2yl)benzamide

Contact Info

Product

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About

Abstract: In the crystal structure of the title adduct [systematic name: 2-(1,3-dioxoisoindolin-2-yl)acetic acid–1,3,7-trimethyl-1,2,3,6-tetrahydro-7H-purine-2,6-dione (1/1)], C8H10N4O2·C10H7NO4, the components are linked by an O—H⋯N hydrogen-bond and no proton transfer occurs.