CRYSTAL PACKING
Prediction of crystal packing and biological protein-protein interactions with Linear Dimensionality Reduction-SVD
... of Crystal Packing interactions and Biological interactions is a particular problem that has drawn the attention of the research community in recent ...predict crystal packing, non-obligate ...
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Discrimination between biological interfaces and crystal-packing contacts
... the crystal-packing contacts have smaller contact areas as compared to the biological interfaces (Janin and Rodier 1995; Carugo and Argos 1997; Dasgupta et al 1997; Janin 1997; Bahadur et al ...exceptions: ...
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Crystal packing in three related disaccharides: precursors to heparan sulfate oligosaccharides
... The crystal packing in (I) is provided by weak C— H O(ether), C—H O (carbonyl) hydrogen bonds and one C—H interaction (Table ...glucopyranoside crystal (Gainsford et ...
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C—I⋯N short contacts as tools for the construction of the crystal packing in the crystal structure of 3,3′ (ethane 1,2 diyl)bis(6 iodo 3,4 dihydro 2H 1,3 benzoxazine)
... The crystal-packing arrangement of the title compound is illustrated in ...The packing of title compound is dominated by short contacts (Table 1), as indicated by a PLATON (Spek, 2009) ...the ...
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A random forest model for predicting crystal packing of olanzapine solvates
... A random forest model obtained from calculated physicochemical properties of solvents and observed crystallised structures of olanzapine has for the first time enabled the prediction of different types of 3-dimensional ...
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Crystal packing analysis of in situ cryocrystallized 2,2,2 trifluoroacetophenone
... The strongest molecular pair I (Fig. 2a), with an interaction energy of 18.8 kJ mol 1 , is formed via molecular stacking interactions and intermolecular type I F F contacts [F3 F3, 2.8743 (1) A ˚ and C8—F3 F3 139 ]. In ...
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Lattice relaxation in molecular crystal packing calculations
... The fitting procedure used to derive the potential parameters ensures that the difference between the attractive and repulsive contributions to the total potential energy is 'correct' wh[r] ...
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Crystal structures of two bis(iodomethyl)benzene derivatives: similarities and differences in the crystal packing
... In the crystal of (I), weak parallel slipped – stacking interactions [inter-centroid distance = 4.0569 (11) A ˚ , inter- planar distance = 3.3789 (8) A ˚ , slippage = 2.245 A˚], between the benzene rings of ...
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Crystal structure and Hirshfeld surface analysis of two imidazo[1,2 a]pyridine derivatives: N tert butyl 2 (4 methoxyphenyl) 5 methylimidazo[1,2 a]pyridin 3 amine and N tert butyl 2 [4 (dimethylamino)phenyl]imidazo[1,2 a]pyridin 3 amine
... the crystal packing also features N—H N hydrogen bonds, which together with C— H N hydrogen bonds link molecules to form chains propagating along the c- axis ...
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Hirshfeld Surface Analysis of Phthalyl Sulfacetamide
... the crystal packing. ‘Crystal Explorer’ provides a new way of visualizing interactions in molecular crystals using the full suite of Hirshfeld surface ...
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Enoxacin hydroiodide
... anions (Table 2). Interionic hydrogen bonds link the residues in the structure of (I) into in®nite chains extending along the diagonal of the ac plane of the unit cell (Fig. 2). The crystal packing of (I) ...
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4 Acetylanilinium chloride monohydrate
... The crystal packing features stacking interactions between the aromatic rings, with stacks running along the c axis of the crystal, as well as extensive NÐH O, NÐH Cl and OÐH Cl hydrogen bonding ...
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5 Hydroxy 4 (4 methylbenzoyl) 1,3 diphenyl 1H pyrazole
... Pyrazol-5-one and its derivatives are widely used as biologically active compounds, metal extractants, dyes etc. (Ono et al., 1997). The tautomeric structures of these compounds have been extensively studied (Kataeva et ...
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Ethyl 2 amino 4 phenyl 4H benzo[h]chromene 3 carboxylate
... the crystal structure, weak intermolecular N—H O hydrogen bonds (Table 2) link the molecules into centro- symmetric dimers ...The crystal packing is further stabilized by van der Waals ...
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Triguanidinium hexahydrogenhexamolybdocobaltate(III) tetrahydrate
... (Wang et al., 1993) have been reported by others. Good crystals of guanidinium polyoxometalates can not always be obtained, but sometimes very stable single crystals are obtained by recrystallization. These salts were ...
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Pack2, a fortran crystallographic molecular packing program
... INTERATOMIC DISTANCES We now wish to express the nonbonded distances djk as a function of the crystal packing structure, with reference to rotation and translation of the molecule in the[r] ...
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2 Amino 5 nitropyridinium hydrogen oxalate
... The crystal packing is consolidated by intermolecular N—H···O and O—H···O hydrogen bonds and weak C—H···O intermolecular interactions (Table 1 and ...the crystal structure, the ...
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1,4 Dimethylpiperazinium tetrathiotungstate(VI)
... of crystal packing forces and the factors responsible for the elongation of the MÐS bond lengths, it is desirable to perform a statistical evaluation of the structural parameters of several such complexes ...
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Crystal structure and Hirshfeld surface analysis of 1 {[2 oxo 3 (prop 1 en 2 yl) 2,3 dihydro 1H 1,3 benzodiazol 1 yl]methyl} 3 (prop 1 en 2 yl) 2,3 dihydro 1H 1,3 benzodiazol 2 one
... The overall two-dimensional fingerprint plot, Fig. 6a, and those delineated into H H, H C/C H, H O/O H, H N/N H, C C and N C/C N contacts (McKinnon et al., 2007) are illustrated in Fig. 6b–g, respectively, together with ...
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(3R) Methyl 6 tert butoxycarbonylamino 5 oxo 2,3 dihydro 5H 1,3 thiazolo[3,2 a]pyridine 3 carboxylate
... the crystal packing, the two independent molecules of the asymmetric unit are aligned in an antiparallel manner as dimers which are stabilized by antiparallel inter- molecular N—H O C hydrogen ...
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