Results 11 to 20 of about 4,190 (143)
Crystal structure and Hirshfeld surfaces analysis of Heterocyclic-and circulenes [PDF]
MATEC Web of Conferences, 2022 The crystal structure of the new diazatrioxa[9]circulene and tetrahydro-diazatetraoxa[10]circulene which represent the first synthesized representatives of “higher” hetero[n]circulenes with n>8, was analyzed in details. Hirshfeld surface analyses, the dnorm surfaces and two-dimensional fingerprint plots were used to verify the contributions of the ...
Karaush-Karmazin Nataliya +2 more
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CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals [PDF]
Journal of Applied Crystallography, 2021 CrystalExplorer is a native cross-platform program supported on Windows, MacOS and Linux with the primary function of visualization and investigation of molecular crystal structures, especially through the decorated Hirshfeld surface and its corresponding two-dimensional fingerprint, and through the visualization of void spaces in ...
Peter R. Spackman +6 more
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Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study [PDF]
Journal of the Iranian Chemical Society, 2021 In this work we report structural and computational studies of favipiravir, which is now used as a drug for COVID-19 treatment. The molecule is completely flat and stabilized by an intramolecular O–H···O hydrogen bond, yielding a six-membered pseudo-aromatic ring.
Maria G. Babashkina +5 more
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m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2016 The crystal structure of the title salt {systematic name: [1,3-phenylenebis(methylene)]bis(azanium) sulfate}, C8H14N22+·SO42−, consists of infinite (100) sheets of alternating organic and inorganic entities Them-xylylenediaminium cations are linked to the sulfate anions by N—H...O and asymmetric bifurcated N—H...(O,O) hydrogen bonds, generating a three-
Afef Guesmi +3 more
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Racemic mefloquinium chlorodifluoroacetate: crystal structure and Hirshfeld surface analysis [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2018 In the racemic title molecular salt, C17H17F6N2O+·C2ClF2O3 − (systematic name: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium chlorodifluoroacetate), the cation, which is protonated at the piperidine N atom, has the shape of the letter, L, with the piperidin-1-ium group being approximately orthogonal to the ...
Jámes L. Wardell +3 more
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Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2020 The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 − (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O—H...O hydrogen bonds into chains running parallel to [100].
Nutcha Ponjan +2 more
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Crystal structure and Hirshfeld surface analysis of 3-cyanophenylboronic acid [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2018 In the title compound, C7H6BNO2, the mean plane of the –B(OH)2 group is twisted by 21.28 (6)° relative to the cyanophenyl ring mean plane. In the crystal, molecules are linked by O—H...O and O—H...N hydrogen bonds, forming chains propagating along the [101] direction.
A. Jaquelin Cárdenas-Valenzuela +5 more
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Crystal structure and Hirshfeld surface analysis of pulcherrin J
Acta Crystallographica Section E Crystallographic Communications, 2017 The title compound, C29H36O4[systematic name (4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl cinnamate], a natural diterpene known as pulcherrin J, was isolated from stem barks of medicinally importantCaesalpinia pulcherrima(L.). The crystal structure of pulcherrin J shows
K. Osahon Ogbeide +5 more
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Electronic structure, reactivity, and Hirshfeld surface analysis of carvone [PDF]
Journal of Chemical Research, 2019 The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface ...
Rumyana Yankova +3 more
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Crystal structure and Hirshfeld surface analysis of 2-aminopyridinium hydrogen phthalate [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2019 Aminopyridine and phthalic acid are well known synthons for supramolecular architectures for the synthesis of new materials for optical applications. The 2-aminopyridinium hydrogen phthalate title salt, C5H7N2 +·C8H5O4 −, crystallizes in the non-centrosymmetric space group P21.
V. Siva +3 more
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