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Efficient synthesis of N-(ethylcarbamothioyl)-1-naphthamide: X-ray structure, Hirshfeld surface analysis, DFTs, and molecular modelling investigations as selective inhibitor of alkaline phosphatase. [PDF]

BMC Chem
Channar PA, Alshahrani MY, Saeed A, Ejaz SA, Attaullah HM, Channar SA, Qadir S, Abbas Q, Flörke U, Hökelek T.   +9 more
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Hirshfeld surface analysis

CrystEngComm, 2009
In the last few years the analysis of molecular crystal structures using tools based on Hirshfeld surfaces has rapidly gained in popularity. This approach represents an attempt to venture beyond the current paradigm—internuclear distances and angles, crystal packing diagrams with molecules represented via various models, and the identification of close
Mark A. Spackman, Dylan Jayatilaka
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Hirshfeld surface analysis of new phosphoramidates

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, 2013
Hirshfeld surfaces and two-dimensional fingerprint plots are used to visualize and analyze intermolecular interactions in six new phosphoramidate structures, [2,6-F2-C6H3C(O)NH]P(O)[X]2 {X = N(C2H5)2 (1), [X]2 = NHCH2C(CH3)2CH2NH and with one CH3OH solvated molecule (2)}, [C6H5O]2P(O)Y [Y = NC4H8O (3), NHC6H4(3-Br) (4)] and [Z]2P(O)OP(O)[Z]2 [Z = N(CH3)
Atekeh, Tarahhomi, Mehrdad, Pourayoubi, James A, Golen, Poorya, Zargaran, Behrouz, Elahi, Arnold L, Rheingold, Marco A, Leyva Ramírez, Teresa, Mancilla Percino   +7 more
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Hirshfeld surfaces as approximations to interatomic surfaces

The Journal of Chemical Physics, 2002
A simple algebraic model is used to show that Hirshfeld surfaces in condensed phases may be understood as approximations to the interatomic surfaces of the theory of atoms in molecules. The conditions under which this similarity is valid are explored, and both kinds of surfaces are calculated in the LiF and CS2 crystals to illustrate the main results ...
A. Martı́n Pendás, V. Luaña, L. Pueyo, E. Francisco, P. Mori-Sánchez   +4 more
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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 a Zn(II) Polymer

Координационная химия, 2015
A new Zn-based complex with oxalate, namely [NH2(CH3)2][Zn(Ox)1.5] · DMF · H2O (I) (Ox = oxalate), has been synthesized and structurally characterized. Single-crystal X-ray analysis of compound I reveals that the Ox ligand links the Zn(II) center, generating an intricate 2D classical honeycomb-like architecture (CIF file CCDC no. 1028787).
J. Wang, X. R. Wu, W. P. Wu, J. Q. Liu, A. Kumar   +4 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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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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