Results 191 to 200 of about 9,534 (222)

Hirshfeld surface analysis of two bendroflumethiazide solvates

Acta Crystallographica Section C Crystal Structure Communications, 2007
Bendroflumethiazide, or 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, is reported to crystallize as 1:1 solvates with acetone, C(15)H(14)F(3)N(3)O(4)S(2).C(3)H(6)O, and N,N-dimethylformamide, C(15)H(14)F(3)N(3)O(4)S(2).C(3)H(7)NO.
Francesca P A, Fabbiani, Charlotte K, Leech, Kenneth, Shankland, Andrea, Johnston, Philippe, Fernandes, Alastair J, Florence, Norman, Shankland   +6 more
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Hirshfeld Surface Analysis of Substituted Phenols

Crystal Growth & Design, 2010
The effect of para-substituents on the crystal packing of phenols has been investigated, for systems bearing nonpolar groups (tert-butyl and benzyl, compounds 1 and 2, respectively) and for methylene linked bis-phenol bearing polar nitro groups (compound 3).
Adam D. Martin, Karel J. Hartlieb, Alexandre N. Sobolev, Colin L. Raston   +3 more
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Hirshfeld surface analysis of phosphonium salts

CrystEngComm, 2010
Structurally authenticated phosphonium salts yielded from the treatment of (phosphoniumn+)(Cl− or Br−)n and (imidazoliumn+)(X−)n, n = 1 or 2 have been examined using Hirshfeld surface analysis, revealing the domination of C–H⋯X non-classical hydrogen-bonding between the cations and anions.
Irene Ling, Yatimah Alias, Alexandre N. Sobolev, Colin L. Raston   +3 more
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Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

Chemical Communications, 2007
Enhancements to the properties based on Hirshfeld surfaces enable quantitative comparisons between contributions to crystal packing from various types of intermolecular contacts.
Joshua J, McKinnon, Dylan, Jayatilaka, Mark A, Spackman   +2 more
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Vibrational spectroscopic and Hirshfeld surface analysis of carvedilol crystal forms

International Journal of Pharmaceutics, 2018
The drug carvedilol, used to treat cardiovascular conditions, is known to exist in distinct crystalline forms. Polymorphs II and III and the hydrate are characterized by variations in their molecular packing and conformation. This study deals with the spectroscopic (supported by quantum chemistry calculations) characterization of carvedilol structures.
Livia D, Prado, Alexandre B X, Santos, Helvécio V A, Rocha, Glaucio B, Ferreira, Jackson A L C, Resende   +4 more
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Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones

Journal of Molecular Modeling, 2019
In this work, the nonlinear optical (NLO) properties of two heterocyclic chalcones, (E)-1-(5-chlorothiophen-2-yl)-3-(thiophen-2yl)-2-propen-1-one (CLTT) and (E)-1-(5-methylfuran-2-yl)-3-(5-methylthiophen-2-yl)prop-2en-1-one (2MFT), are investigated. Using an iterative electrostatic embedding approach via the Møller-Plesset perturbation (MP2) theory ...
Clodoaldo Valverde, Adailton N. Castro, Rosemberg F. N. Rodrigues, Ricardo R. Ternavisk, Daphne C. Fernandes, Florisberto G. dos Santos, Hamilton B. Napolitano, Francisco A. P. Osório, Basílio Baseia   +8 more
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Hirshfeld Surface Analysis of Stable and Metastable Polymorphs of Vanillin

Crystal Research and Technology, 2020
AbstractThe intermolecular interactions and the properties of voids present in the stable Form‐I and metastable Form‐II polymorphs of vanillin, a significant pharmaceutical and food material, are investigated through Hirshfeld surface analysis. Form‐I and Form‐II polymorphs of vanillin are separately grown through a template‐induced heterogeneous ...
Supriya Sundareswaran, Srinivasan Karuppannan   +1 more
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Hirshfeld surface analysis of two new phosphorothioic triamide structures

Acta Crystallographica Section C Structural Chemistry, 2015
Hirshfeld surfaces and two-dimensional fingerprint plots are used to analyse the intermolecular interactions in two new phosphorothioic triamide structures, namelyN,N′,N′′-tris(3,4-dimethylphenyl)phosphorothioic triamide acetonitrile hemisolvate, P(S)[NHC6H3-3,4-(CH3)2]3·0.5CH3CN or C24H30N3PS·0.5CH3CN, (I), andN,N′,N′′-tris(4-methylphenyl ...
Amir Hossein, Alamdar, Mehrdad, Pourayoubi, Anahid, Saneei, Michal, Dušek, Monika, Kučeráková, Margarida S, Henriques   +5 more
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Hirshfeld surface analysis of the intermolecular interaction networks in cellulose Iα and Iβ

Carbohydrate Research, 2022
Due to the high crystallinity and natural abundance, the crystal structures of native cellulose allomorphs have been theoretically studied until today, but some details remain to be deciphered. In this work, research was extended on the visualization and quantification of intermolecular interactions related to hydrogen bonds and van der Waals ...
Firas Krichen, Siwar Walha, Makki Abdelmouleh   +2 more
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Structural characterization and Hirshfeld surface analysis of racemic baclofen

Journal of Molecular Structure, 2016
Abstract The crystal structure of baclofen, (R,S) [4-amino-3-(4-chlorophenyl)butanoic acid], (C10H12ClNO2, Mr = 213.66) has been determined by single crystal X-ray diffraction analysis. The title compound crystallizes in the orthorhombic space group Pbca (No. 61) with a = 9.2704(5), b = 7.0397(4), c = 30.4015(15) A, V = 1984.0(2) A3 and Z = 8.
Waldemar Maniukiewicz, Monika Oracz, Lesław Sieroń   +2 more
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