HIRSHFELD SURFACES
Crystal structures and Hirshfeld surfaces of two 1,3 benzoxathiol 2 one derivatives
... Hirshfeld surface fingerprint plots for (I) (Fig. 5), (II) (Fig. 6) and tioxolone (refcode: EVOQEL), which features classical O—H O hydrogen bonds (Byres & Cox, 2004) (Fig. 7) were calculated with ...
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Utilizing Hirshfeld surface calculations, non covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing
... of Hirshfeld surfaces mapped over the electrostatic potential obtained using the computational chemistry package Tonto (Jayatilaka & Grimwood, 2003), integrated into the Crystal Explorer 17 program, ...
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A triclinic polymorph of tricyclohexylphosphane sulfide: crystal structure and Hirshfeld surface analysis
... The overall two-dimensional fingerprint plots for (I) and (II), and those delineated into H H and S H/H S contacts (McKinnon et al., 2007) are illustrated in Fig. 8. It is interesting to note that in both polymorphs only ...
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Synthesis, spectroscopic and Hirshfeld surface analysis and fluorescence studies of (2E,2′E) 3,3′ (1,4 phenylene)bis[1 (4 hydroxyphenyl)prop 2 en 1 one] N,N dimethylformamide disolvate
... The surface shows a red spot on the hydroxyl and carbonyl groups of the main molecule and solvate, respectively. This is a result of the O2—H2B O3 hydrogen bonds present in the structure (Fig. 4a). These observations are ...
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1 Chloro 4 [2 (4 chlorophenyl)ethyl]benzene and its bromo analogue: crystal structure, Hirshfeld surface analysis and computational chemistry
... calculated Hirshfeld surfaces confirm the influence of the benzene-C— H (benzene) and X X contacts on the molecular packing and show that, to a first approximation, H H, C H/H C and C X/X C contacts ...
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Crystal structure and Hirshfeld surface analysis of N {2 [(E) (4 methylbenzylidene)amino]phenyl} 2 (5 methyl 1 H pyrazol 3 yl)acetamide hemihydrate
... The Hirshfeld surface analyse was carried out using Crystal- ...The Hirshfeld surfaces and their associated two-dimensional fingerprint plots were used to quantify the various intermolecular ...
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N′ (1,3 Benzothiazol 2 yl)benzenesulfonohydrazide: crystal structure, Hirshfeld surface analysis and computational chemistry
... sulfonyl-O2 atoms, Fig. 4(b), and the faint-red spots near the benzene-H11, benzothiazolyl-H19 and sulfonyl-O2,O4 atoms in Fig. 4(a)–(c). The presence of a short interatomic C C contact involving atoms C20 and C23 of the ...
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Multicentered hydrogen bonding in 1 [(1 deoxy β D fructopyranos 1 yl)azaniumyl]cyclopentanecarboxylate (`D fructose cycloleucine')
... (Mossine et al., 2007b), while the trans–gauche conformation was observed in four other structures of d -fructose-amino acids (Table 4). However, none of these structures, except (I), features the cyclic motif of ...
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3 {(E) [4 (4 Hydroxy 3 methoxyphenyl)butan 2 ylidene]amino} 1 phenylurea: crystal structure and Hirshfeld surface analysis
... the Hirshfeld surfaces mapped over the electrostatic potential for the independent molecules of (I), ...of Hirshfeld surfaces about reference independent molecules of (I) mapped within the ...
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The 1:1 co crystal of 2 bromonaphthalene 1,4 dione and 1,8 dihydroxyanthracene 9,10 dione: crystal structure and Hirshfeld surface analysis
... The two-dimensional fingerprint plots for the individual naphthoquinone and anthraquinone molecules, and for the overall co-crystal are illustrated in Fig. 9a. The plots deli- neated into H H, O H/H O, C H/H C, C C and C ...
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Bis[N (2 hydroxyethyl) N isopropyldithiocarbamato κ2S,S′](piperazine κN)cadmium: crystal structure and Hirshfeld surface analysis
... pyramidal coordination geometry about the central Cd II atom. The dithio- carbamate ligands are chelating, forming similar Cd—S bond lengths and define the approximate basal plane. One of the N atoms of the piperazine ...
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New monoclinic form of {O Ethyl N (4 nitrophenyl)thiocarbamato κS}(tri 4 tolylphosphane κP)gold(I): crystal structure and Hirshfeld surface analysis
... and 2.9 A ˚ , respectively, arise as the result of distinctive intermolecular interactions in the two forms: the former has a C—H contact while the latter has short inter-atomic C H/H C contacts, Fig. 5c and Table 4. ...
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[N Benzyl N (2 phenylethyl)dithiocarbamato κ2S,S′]triphenyltin(IV) and [bis(2 methoxyethyl)dithiocarbamato κ2S,S′]triphenyltin(IV): crystal structures and Hirshfeld surface analysis
... of Hirshfeld surfaces for molecules (I) and (II) arise from the asymmetric geometries resulting from the different dithiocarbamate-bound functional groups, ...the Hirshfeld surface mapped over ...
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Ethyl 2 (4 methoxyphenyl) 6 oxa 3 azabicyclo[3 1 0]hexane 3 carboxylate: crystal structure and Hirshfeld analysis
... the Hirshfeld surface mapped over electrostatic potential in ...within Hirshfeld surfaces mapped over the electrostatic potential highlighting intermolecular C—H O interactions and short inter-atomic ...
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1 {(E) [(2E) 3 (4 Methoxyphenyl) 1 phenylprop 2 en 1 ylidene]amino} 3 phenylurea: crystal structure and Hirshfeld surface analysis
... the Hirshfeld surface mapped over the calculated electrostatic potential in ...the Hirshfeld surfaces in the views of ...mapped Hirshfeld surface, and the H H, C H/H C and C N/N C contacts ...
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trans Di chlorido bis (dimethyl sulfoxide κO)bis (4 fluoro benzyl κC(1))tin(IV):crystal structure and Hirshfeld surface analysis
... trostatic potential in Fig. 4, these interactions are represented by the blue and red regions around these atoms, respectively. The faint-red spot appearing between the above bright-red spots near the S4 atom indicates ...
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Crystal structure determination, Hirshfeld surface analysis and energy frameworks of 6 phenylsulfonyl 6H thieno[3,2 c]carbazole
... Two-dimensional fingerprint plots showing the occurrence of all intermolecular contacts (McKinnon et al., 2007) are presented in Fig. 4a. The fingerprint plot of H H contacts, which represent the largest contribution to ...
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Secondary bonding in dimethylbis(morpholine 4 carbodithioato κ2S,S′)tin(IV): crystal structure and Hirshfeld surface analysis
... trostatic potential in Fig. 4, these interactions are represented by the blue and red regions around these atoms, respectively. The faint-red spot appearing between the above bright-red spots near the S4 atom indicates ...
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A non solvated form of [(Z) O methyl N (2 methylphenyl)thiocarbamato κS](triphenylphosphane κP)gold(I): crystal structure and Hirshfeld surface analysis
... Fig. 5a and 5b show the front and back views of Hirshfeld surfaces for (I), (I0.5MeOH) as well as for I in (I0.5MeOH) which are displayed in approximately the same orientation. Despite the presence of ...
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N (6 Methoxypyridin 2 yl) 1 (pyridin 2 ylmethyl) 1H pyrazole 3 carboxamide: crystal structure and Hirshfeld surface analysis
... diminutive red spots near the pyrazole-N1, methyl-H16B, pyridyl-N3 and pyridyl-H5 atoms are indicative of short interatomic N H/H N contacts (Table 2). In addition, the presence of diminutive red spots near the ...
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