Results 81 to 90 of about 9,534 (222)

Rationalising molecular crystal structures using Hirshfeld surfaces [PDF]

Acta Crystallographica Section A Foundations and Advances, 2014
Hirshfeld surface analysis [1] has very quickly become a routine tool for rationalising and visualising intermolecular interactions in crystals. The serendipitous discovery of an intriguing and novel way to identify the space `belonging' to a molecule in a crystal has led to the development of a suite of computational tools that facilitate a deeper ...
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Crystal structure and Hirshfeld surface analysis of 8-azaniumylquinolinium tetrachloridozincate(II)

Acta Crystallographica Section E Crystallographic Communications, 2023
The reaction of 8-aminoquinoline, zinc chloride and hydrochloric acid in ethanol yielded the title salt, (C9H10N2)[ZnCl4], which consists of a planar 8-azaniumylquinolinium dication and a tetrahedral tetrachlorozincate dianion. The 8-aminoquinoline moiety is protonated at both the amino and the ring N atoms.
Gulnora A. Umirova, Khayit Kh. Turaev, Bekmurod Kh. Alimnazarov, Sherzod A. Kasimov, Abdulakhat T. Djalilov, Bakhtiyar T. Ibragimov, Jamshid M. Ashurov   +6 more
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Methyl 5-chloro-4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate: structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C10H8ClNO5S, which has potential analgesic activity, crystallizes in space group P21/n. The benzothiazine ring system adopts an intermediate form between sofa and twist-boat conformations.
Svitlana V. Shishkina, Lidiya A. Petrushova, Kateryna O. Burian, Andrii I. Fedosov, Igor V. Ukrainets   +4 more
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Crystal Structure and Hirshfeld Surface Analysis of Hexakis(acetoxymethyl)benzene

Representatives of the hexasubstituted benzene derivatives, also known as hexa-hosts, have been the subject of extensive studies in solution and in the solid state, including the investigation of their ability to act as artificial receptors for various ...
Monika Mazik, Wilhelm Seichter, Manuel Stapf   +2 more
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Crystal structure and Hirshfeld surface analysis of 5-hydroxypentanehydrazide

Acta Crystallographica Section E Crystallographic Communications
Carboxyhydrazides are widely used in medicinal chemistry because of their medicinal properties and many drugs have been developed containing this functional group. A suitable intermediate to obtain potential hydrazide drug candidates is the title compound 5-hydroxypentanehydrazide, C5H12N2O2 (1).
Guilherme Augusto Justen, José Severiano Carneiro Neto, Francielli Sousa Santana, Maria Leiriane Batistel Ribas, Felipe Gomes da Silva de Paula, Priscila Paola Dario, Marcelo Gonçalves Montes D'Oca   +6 more
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Bis[N-2-hydroxyethyl,N-methyldithiocarbamato-κ2S,S)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-κN1)zinc(II): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
In the title compound, [Zn(C4H8NOS2)2(C12H10N4)], the ZnII atom exists within a NS4 donor set defined by two chelating dithiocarbamate ligands and a pyridyl-N atom derived from a terminally bound 4-pyridinealdazine ligand.
Grant A. Broker, Mukesh M. Jotani, Edward R. T. Tiekink   +2 more
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Crystal structures and Hirshfeld surface analysis of a series of 4-O-arylperfluoropyridines [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2019
Five new crystal structures of perfluoropyridine substituted in the 4-position with phenoxy, 4-bromophenoxy, naphthalen-2-yloxy, 6-bromonaphthalen-2-yloxy, and 4,4′-biphenoxy are reported, viz. 2,3,5,6-tetrafluoro-4-phenoxypyridine, C11H5F4NO (I), 4-(4-bromophenoxy)-2,3,5,6-tetrafluoropyridine, C11H4BrF4NO (II), 2,3,5,6-tetrafluoro-4-[(naphthalen-2-yl ...
Andrew J. Peloquin, Cynthia A. Corley, Sonya K. Adas, Gary J. Balaich, Scott T. Iacono   +4 more
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3-{(E)-[4-(4-Hydroxy-3-methoxyphenyl)butan-2-ylidene]amino}-1-phenylurea: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
Two independent molecules (A and B) comprise the asymmetric unit of the title compound, C18H21N3O3. The urea moiety is disubstituted with one amine being linked to a phenyl ring, which is twisted out of the plane of the CN2O urea core [dihedral angles ...
Ming Yueh Tan, Karen A. Crouse, Thahira B. S. A. Ravoof, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
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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
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Crystal structure and Hirshfeld surface analysis of dichlorido[2-(3-cyclopentyl-1,2,4-triazol-5-yl-κN4)pyridine-κN]palladium(II) dimethylformamide monosolvate

Acta Crystallographica Section E: Crystallographic Communications
This study presents the synthesis, characterization and Hirshfeld surface analysis of the title mononuclear complex, [PdCl2(C12H14N4)]·C3H7NO. The compound crystalizes in the P21/c space group of the monoclinic system.
Viktoriya V. Dyakonenko, Dmytro M. Khomenko, Roman O. Doroshchuk, Ganna V. Ivanova, Rostyslav D. Lampeka   +4 more
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