Results 81 to 90 of about 6,498 (218)

Hirshfeld surface analysis and crystal structure of N-(2-methoxyphenyl)acetamide [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2019
The title compound, C9H11NO2, was obtained as unexpected product from the reaction of (4-{2-benzyloxy-5-[(E)-(3-chloro-4-methylphenyl)diazenyl]benzylidene}-2-phenyloxazol-5(4H)-one) with 2-methoxyaniline in the presence of acetic acid as solvent. The amide group is not coplanar with the benzene ring, as shown by the C—N—C—O and C—N—C—C torsion angles ...
Mavise Yaman, Necmi Dege, Mzgin M. Ayoob, Awaz J. Hussein, Mohammed K. Samad, Igor O. Fritsky   +5 more
openaire   +4 more sources

Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl N-acetylcarbamate

Acta Crystallographica Section E Crystallographic Communications, 2022
This article reports a practical synthesis of tert-butyl acetylcarbamate, C7H13NO3, from N-Boc-thioacetamide and the study of its crystal structure. The reaction proceeds in the presence of natural phosphate as a catalyst, with excellent yield, simple workup and benign environment.
El Mestehdi, Aly Dawa, Abba, Moctar, El Housseine, Mohamed Lemine, Ould Hadou, Abderrahmane, Barry, Aliou Hamady, Ould Elemine, Brahim, Jelsch, Christian, Gaye, Mohamed   +7 more
openaire   +3 more sources

Fast density-matrix based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

, 2011
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space.
Ayers, Paul W., Bultinck, Patrick, Ghillemijn, Dieter, Van Neck, Dimitri, Vanfleteren, Diederik, Waroquier, Michel   +5 more
core   +1 more source

Hirshfeld Surface Investigation of Structure-Directing Interactions within Dipicolinic Acid Derivatives

Crystal Growth & Design, 2015
Six compounds based on dipicolinic acid esters have been synthesized and Hirshfeld surfaces used to investigate the structure-directing effects of functional groups in controlling their solid-state behavior. Compounds 1-4 are 4-bromo dipicolinic acid esters substituted with methyl, ethyl, propyl, and benzyl groups, respectively.
Martin, AD, Britton, J, Easun, TL, Blake, AJ, Lewis, W, Schröder, M   +5 more
openaire   +4 more sources

Crystal structures of two isomers of 1-(naphthalen-1-yl)ethanol

Acta Crystallographica Section E: Crystallographic Communications
Crystal structures, Hirshfeld surfaces and energy lattices of (S)-1-(naphthalen-1-yl)ethanol (1) and (R)-1-(naphthalen-2-yl)ethanol (2), both C12H12O, were studied to understand much the lower crystallization propensity of the latter. In both structures,
Christopher Golz
doaj   +1 more source

Crystal structures and Hirshfeld surfaces of differently substituted (E)-N′-benzylidene-N-methyl-2-(thiophen-2-yl)acetohydrazides

Acta Crystallographica Section E: Crystallographic Communications, 2017
The syntheses and crystal structures of (E)-N′-(3-cyanobenzylidene)-N-methyl-2-(thiophen-2-yl)acetohydrazide, C15H13N3OS, (I), and (E)-N′-(4-methoxybenzylidene)-N-methyl-2-(thiophen-2-yl)acetohydrazide, C15H16N2O2S, (II), with different substituents in ...
Laura N. F. Cardoso, Thais C. M. Noguiera, Carlos R. Kaiser, James L. Wardell, Marcus V. N. de Souza, William T. A. Harrison   +5 more
doaj   +1 more source

Doping of Graphene Nanoribbons via Functional Group Edge Modification

, 2017
We report on the on-surface synthesis of 7 armchair graphene nanoribbons (7-AGNRs) substituted with nitrile (CN) functional groups. The CN groups are attached to the GNR backbone by modifying the 7-AGNR precursor.
Abadia, Mikel, Barragán, Ana, Brandimarte, Pedro, Carbonell-Sanromà, Eduard, Corso, Martina, Hieulle, Jeremy, Iraola, Mikel, Li, Jingcheng, Pascual, Jose Ignacio, Peña, Diego, Sánchez-Portal, Daniel, Vilas-Varela, Manuel   +11 more
core   +1 more source

Crystallographic and computational study of t-butyl N-[3-hydroxy-1-phenyl-4-(pyridin- 2-ylsulfanyl)butan-2-yl]carbamate and its pyrimidin-2-yl analogue [PDF]

, 2016
The crystal structure analysis of the biologically-relevant title compound (1) shows the carbonyl-O2 and amide-H atoms to be anti, and perpendicular relationships between the carbamate residue and the pyridyl ring [dihedral angle=84.60(10)°] and between ...
Gomes, Claudia R. B., Jotani, Mukesh M., Otero-de-la-Roza, Alberto, Tiekink, Edward R. T. *, Vasconcelos, Thatyana R. A., Vellasco Junior, Walcimar T., Wardell, James L.   +6 more
core   +1 more source

Hydrazinium 2-amino-4-nitrobenzoate dihydrate: crystal structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2017
In the anion of the title salt hydrate, H5N2+·C7H5N2O4−·2H2O, the carboxylate and nitro groups lie out of the plane of the benzene ring to which they are bound [dihedral angles = 18.80 (10) and 8.04 (9)°, respectively], and as these groups are conrotatory, the dihedral angle between them is 26.73 (15)°.
Jámes L. Wardell, Mukesh M. Jotani, Edward R. T. Tiekink   +2 more
openaire   +3 more sources

Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide

Acta Crystallographica Section E: Crystallographic Communications, 2019
The title Schiff base compound, C14H9BrCl2N2O, displays a trans or E configuration with respect to the C=N bond, with a dihedral angle 15.7 (2)° formed between the benzene rings. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds,
Palaniyappan Sivajeyanthi, Muthaiah Jeevaraj, Bellarmin Edison, Kasthuri Balasubramani   +3 more
doaj   +1 more source