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1.
Bernard Marciniak Ewa Rozycka‐Sokolowska 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(12):o630-o634
The structure of 4‐methoxy‐1‐naphthol, C11H10O2, (I), contains an intermolecular O—H...O hydrogen bond which links the molecules into a simple C(2) chain running parallel to the shortest crystallographic b axis. This chain is reinforced by intermolecular π–π stacking interactions. Comparisons are drawn between the crystal structure of (I) and those of several of its simple analogues, including 1‐naphthol and some monosubstituted derivatives, and that of its isomer 7‐methoxy‐2‐naphthol. This comparison shows a close similarity in the packing of the molecules of its simple analogues that form π‐stacks along the shortest crystallographic axes. A substantial spatial overlap is observed between adjacent molecules in such stacks. In this group of monosubstituted naphthols, the overlap depends mainly on the position of the substituents carried by the naphthalene moiety, and the extent of the overlap depends on the substituent type. By contrast with (I), in the crystal structure of the isomeric 7‐methoxy‐2‐naphthol there are no O—H...O hydrogen bonds or π–π stacking interactions, and sheets are formed by O—H...π and C—H...π interactions. 相似文献
2.
Philip J. Cox Stephen M. MacManus 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(10):o603-o604
Molecules of the title compound, C13H9ClO2, contain an intramolecular O—H...O hydrogen bond, and the two aromatic rings are inclined at 57.02 (3)° with respect to one another. The crystal structure is supported by C—H...O, C—H...π and π–π interactions. 相似文献
3.
Ewa Rozycka‐Sokolowska 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(4):o242-o244
In the crystal structure of the title compound, C24H26O3, (I), there are three different O—H...O hydrogen bonds, which individually form chains of C(10), C(12) and C(16) types. The combined effect of all these hydrogen bonds is the formation of a three‐dimensional network, which is additionally stabilized by a single intermolecular C—H...π interaction. The significance of this study lies in the comparison drawn between the molecular structure of (I) and those of several of its analogues, which shows a close similarity in the almost perpendicular orientation of the benzene rings. 相似文献
4.
Colin R. Wilson Orde Q. Munro 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(10):o513-o516
The crystal structures of two para‐substituted aryl derivatives of pyridine‐2‐carboxamide, namely N‐(4‐fluorophenyl)pyridine‐2‐carboxamide, C12H9FN2O, (I), and N‐(4‐nitrophenyl)pyridine‐2‐carboxamide, C12H9N3O3, (II), have been studied. Compound (I) exhibits unconventional aryl–carbonyl C—H...O and pyridine–fluorine C—H...F hydrogen bonding in two dimensions and well defined π‐stacking involving pyridine rings in the third dimension. The conformation of (II) is more nearly planar than that of (I) and the intermolecular interactions comprise one‐dimensional aryl–carbonyl C—H...O hydrogen bonds leading to a stepped or staircase‐like progression of loosely π‐stacked molecules. The close‐packed layers of planar π‐stacked molecules are related by inversion symmetry. Two alternating interplanar separations of 3.439 (1) and 3.476 (1) Å are observed in the crystal lattice and are consistent with a repetitive packing sequence, ABA′B′AB…, for the π‐stacked inversion pairs of (II). 相似文献
5.
Pinal D. Patel Neha Thakker Urmila H. Patel 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(6):o337-o339
In the title compound, C16H14FN3O2, a diverse set of weak intermolecular C—H...π, π–π and C—H...O interactions link the molecules into sheets. The C—H...O interactions generate centrosymmetric rings with a graph‐set motif of R22(14) and chains with a C(8) motif. 相似文献
6.
J. Suresh R. Vishnupriya S. Sivakumar R. Ranjith Kumar S. Athimoolam 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(7):o257-o261
In the three spiroacenaphthylene structures 5′′‐[(E)‐2,3‐dichlorobenzylidene]‐7′‐(2,3‐dichlorophenyl)‐1′′‐methyldispiro[acenaphthylene‐1,5′‐pyrrolo[1,2‐c][1,3]thiazole‐6′,3′′‐piperidine]‐2,4′′‐dione, C35H26Cl4N2O2S, (I), 5′′‐[(E)‐4‐fluorobenzylidene]‐7′‐(4‐fluorophenyl)‐1′′‐methyldispiro[acenaphthylene‐1,5′‐pyrrolo[1,2‐c][1,3]thiazole‐6′,3′′‐piperidine]‐2,4′′‐dione, C35H28F2N2O2S, (II), and 5′′‐[(E)‐4‐bromobenzylidene]‐7′‐(4‐bromophenyl)‐1′′‐methyldispiro[acenaphthylene‐1,5′‐pyrrolo[1,2‐c][1,3]thiazole‐6′,3′′‐piperidine]‐2,4′′‐dione, C35H28Br2N2O2S, (III), the substituted aryl groups are 2,3‐dichloro‐, 4‐fluoro‐ and 4‐bromophenyl, respectively. The six‐membered piperidine ring in all three structures adopts a half‐chair conformation, the thiazolidine ring adopts a slightly twisted envelope and the pyrrolidine ring an envelope conformation; in each case, the C atom linking the rings is the flap atom. In all three structures, weak intramolecular C—H...O interactions are present. The crystal packing is stabilized through a number of intermolecular C—H...O and C—H...X interactions, where X = Cl in (I) and F or S in (II), and C—H...O interactions are observed predominantly in (III). In all three structures, molecules are linked through centrosymmetric ring motifs, further tailored through a relay of C—H...X [Cl in (I), Br in (II) and O in (III)] interactions. 相似文献
7.
Bernard Marciniak 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(7):o419-o422
The asymmetric unit of the title compound, C10H8O2, contains two practically planar symmetry‐independent molecules linked by one O—H...O hydrogen bond. Molecules are further linked into a three‐dimensional network, which is built from R66(36), R66(18), R66(30) and R44(26) rings formed by the combined effect of three O—H...O and one C—H...O hydrogen bond. This network is additionally stabilized by an O—H...π interaction. 相似文献
8.
Shailesh K. Goswami Lyall R. Hanton C. John McAdam Stephen C. Moratti Jim Simpson 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(4):407-411
The title compounds, C11H11BrO3, (I), and C11H11NO5, (II), respectively, are derivatives of 6‐hydroxy‐5,7,8‐trimethylchroman‐2‐one substituted at the 5‐position by a Br atom in (I) and by a nitro group in (II). The pyranone rings in both molecules adopt half‐chair conformations, and intramolecular O—H...Br [in (I)] and O—H...Onitro [in (II)] hydrogen bonds affect the dispositions of the hydroxy groups. Classical intermolecular O—H...O hydrogen bonds are found in both molecules but play quite dissimilar roles in the crystal structures. In (I), O—H...O hydrogen bonds form zigzag C(9) chains of molecules along the a axis. Because of the tetragonal symmetry, similar chains also form along b. In (II), however, similar contacts involving an O atom of the nitro group form inversion dimers and generate R22(12) rings. These also result in a close intermolecular O...O contact of 2.686 (4) Å. For (I), four additional C—H...O hydrogen bonds combine with π–π stacking interactions between the benzene rings to build an extensive three‐dimensional network with molecules stacked along the c axis. The packing in (II) is much simpler and centres on the inversion dimers formed through O—H...O contacts. These dimers are stacked through additional C—H...O hydrogen bonds, and further weak C—H...O interactions generate a three‐dimensional network of dimer stacks. 相似文献
9.
Aamer Saeed Muhammad Qasim Jim Simpson 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(7):790-793
The title compound, C10H11BrO4, a useful precursor to pharmaceutically active isocoumarin and isochroman derivatives, crystallizes with two unique molecules in the asymmetric unit. A π–π stacking interaction links the planar molecules in the asymmetric unit. Additional π–π contacts stack pairs of molecules along the c axis. A feature of the crystal packing is the presence of a number of short Br...O contacts. A particularly unusual arrangement involves the formation of dimers, with pairs of Br...O contacts imposing a close Br...Br interaction and generating five‐membered rings within an eight‐membered ring formed by two Br...O contacts. Only two comparable arrangements have been reported previously. The Br...O contacts combine with weak C—H...O hydrogen bonds to form corrugated sheets of molecules approximately parallel to (001). These sheets are stacked along the c axis by π–π interactions to generate a three‐dimensional network. 相似文献
10.
Jairo Quiroga Jaime Portilla Michael B. Hursthouse Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(4):o159-o162
Molecules of the title compound [systematic name: (5‐amino‐3‐methylpyrazol‐1‐yl)(phenyl)methanone], C11H11N3O, contain an intramolecular hydrogen bond. The molecules are linked into sheets by a combination of N—H...N, C—H...O and C—H...π(arene) hydrogen bonds. Comparisons are made with the hydrogen‐bonded structures of some related compounds. 相似文献
11.
David K. Geiger H. Cristina Geiger Jared M. Deck 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(12):1125-1132
The synthesis and structural characterization of 2‐(furan‐2‐yl)‐1‐(furan‐2‐ylmethyl)‐1H‐benzimidazole [C16H12N2O2, (I)], 2‐(furan‐2‐yl)‐1‐(furan‐2‐ylmethyl)‐1H‐benzimidazol‐3‐ium chloride monohydrate [C16H13N2O2+·Cl−·H2O, (II)] and the hydrobromide salt 5,6‐dimethyl‐2‐(furan‐2‐yl)‐1‐(furan‐2‐ylmethyl)‐1H‐benzimidazol‐3‐ium bromide [C18H17N2O2+·Br−, (III)] are described. Benzimidazole (I) displays two sets of aromatic interactions, each of which involves pairs of molecules in a head‐to‐tail arrangement. The first, denoted set (Ia), exhibits both intermolecular C—H...π interactions between the 2‐(furan‐2‐yl) (abbreviated as Fn) and 1‐(furan‐2‐ylmethyl) (abbreviated as MeFn) substituents, and π–π interactions involving the Fn substituents between inversion‐center‐related molecules. The second, denoted set (Ib), involves π–π interactions involving both the benzene ring (Bz) and the imidazole ring (Im) of benzimidazole. Hydrated salt (II) exhibits N—H...OH2...Cl hydrogen bonding that results in chains of molecules parallel to the a axis. There is also a head‐to‐head aromatic stacking of the protonated benzimidazole cations in which the Bz and Im rings of one molecule interact with the Im and Fn rings of adjacent molecules in the chain. Salt (III) displays N—H...Br hydrogen bonding and π–π interactions involving inversion‐center‐related benzimidazole rings in a head‐to‐tail arrangement. In all of the π–π interactions observed, the interacting moieties are shifted with respect to each other along the major molecular axis. Basis set superposition energy‐corrected (counterpoise method) interaction energies were calculated for each interaction [DFT, M06‐2X/6‐31+G(d)] employing atomic coordinates obtained in the crystallographic analyses for heavy atoms and optimized H‐atom coordinates. The calculated interaction energies are −43.0, −39.8, −48.5, and −55.0 kJ mol−1 for (Ia), (Ib), (II), and (III), respectively. For (Ia), the analysis was used to partition the interaction energies into the C—H...π and π–π components, which are 9.4 and 24.1 kJ mol−1, respectively. Energy‐minimized structures were used to determine the optimal interplanar spacing, the slip distance along the major molecular axis, and the slip distance along the minor molecular axis for 2‐(furan‐2‐yl)‐1H‐benzimidazole. 相似文献
12.
Jazmin E. Gonzlez‐Padilla Martha C. Rosales‐Hernndez Itzia I. Padilla‐Martínez Efren V. García‐Bez Susana Rojas‐Lima Veronica Salazar‐Pereda 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(1):55-59
Molecules of 1,2‐bis(4‐bromophenyl)‐1H‐benzimidazole, C19H12Br2N2, (I), and 2‐(4‐bromophenyl)‐1‐(4‐nitrophenyl)‐1H‐benzimidazole, C19H12BrN3O2, (II), are arranged in dimeric units through C—H...N and parallel‐displaced π‐stacking interactions favoured by the appropriate disposition of N‐ and C‐bonded phenyl rings with respect to the mean benzimidazole plane. The molecular packing of the dimers of (I) and (II) arises by the concurrence of a diverse set of weak intermolecular C—X...D (X = H, NO2; D = O, π) interactions. 相似文献
13.
Thais C. M. Nogueira Alessandra C. Pinheiro James L. Wardell Marcus V. N. de Souza Jordan P. Abberley William T A Harrison 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(8):647-652
Oxazolidin‐2‐ones are widely used as protective groups for 1,2‐amino alcohols and chiral derivatives are employed as chiral auxiliaries. The crystal structures of four differently substituted oxazolidinecarbohydrazides, namely N′‐[(E)‐benzylidene]‐N‐methyl‐2‐oxo‐1,3‐oxazolidine‐4‐carbohydrazide, C12H12N3O3, (I), N′‐[(E)‐2‐chlorobenzylidene]‐N‐methyl‐2‐oxo‐1,3‐oxazolidine‐4‐carbohydrazide, C12H12ClN3O3, (II), (4S)‐N′‐[(E)‐4‐chlorobenzylidene]‐N‐methyl‐2‐oxo‐1,3‐oxazolidine‐4‐carbohydrazide, C12H12ClN3O3, (III), and (4S)‐N′‐[(E)‐2,6‐dichlorobenzylidene]‐N,3‐dimethyl‐2‐oxo‐1,3‐oxazolidine‐4‐carbohydrazide, C13H13Cl2N3O3, (IV), show that an unexpected mild‐condition racemization from the chiral starting materials has occurred in (I) and (II). In the extended structures, the centrosymmetric phases, which each crystallize with two molecules (A and B) in the asymmetric unit, form A+B dimers linked by pairs of N—H...O hydrogen bonds, albeit with different O‐atom acceptors. One dimer is composed of one molecule with an S configuration for its stereogenic centre and the other with an R configuration, and possesses approximate local inversion symmetry. The other dimer consists of either R,R or S,S pairs and possesses approximate local twofold symmetry. In the chiral structure, N—H...O hydrogen bonds link the molecules into C(5) chains, with adjacent molecules related by a 21 screw axis. A wide variety of weak interactions, including C—H...O, C—H...Cl, C—H...π and π–π stacking interactions, occur in these structures, but there is little conformity between them. 相似文献
14.
Alexander S. Lyakhov Ludmila S. Ivashkevich Vladimir L. Survilo Alexander M. Kipnis Tatjana V. Trukhachova 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(9):o365-o368
The title compounds, C8H11NO, (I), and 2C8H12NO+·C4H4O42−, (II), both crystallize in the monoclinic space group P21/c. In the crystal structure of (I), intermolecular O—H...N hydrogen bonds combine the molecules into polymeric chains extending along the c axis. The chains are linked by C—H...π interactions between the methylene H atoms and the pyridine rings into polymeric layers parallel to the ac plane. In the crystal structure of (II), the succinate anion lies on an inversion centre. Its carboxylate groups interact with the 2‐ethyl‐3‐hydroxy‐6‐methylpyridinium cations via intermolecular N—H...O hydrogen bonds with the pyridine ring H atoms and O—H...O hydrogen bonds with the hydroxy H atoms to form polymeric chains, which extend along the [01] direction and comprise R44(18) hydrogen‐bonded ring motifs. These chains are linked to form a three‐dimensional network through nonclassical C—H...O hydrogen bonds between the pyridine ring H atoms and the hydroxy‐group O atoms of neighbouring cations. π–π interactions between the pyridine rings and C—H...π interactions between the methylene H atoms of the succinate anion and the pyridine rings are also present in this network. 相似文献
15.
Soumen Ghosh Rupa Mukhopadhyay Madeleine Helliwell Alok K. Mukherjee 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(8):o496-o500
The pyrazine ring in two N‐substituted quinoxaline derivatives, namely (E)‐2‐(2‐methoxybenzylidene)‐1,4‐di‐p‐tosyl‐1,2,3,4‐tetrahydroquinoxaline, C30H28N2S2O5, (II), and (E)‐methyl 2‐[(1,4‐di‐p‐tosyl‐1,2,3,4‐tetrahydroquinoxalin‐2‐ylidene)methyl]benzoate, C31H28N2S2O6, (III), assumes a half‐chair conformation and is shielded by the terminal tosyl groups. In the molecular packing of the compounds, intermolecular C—H...O hydrogen bonds between centrosymmetrically related molecules generate dimeric rings, viz. R22(22) in (II) and R22(26) in (III), which are further connected through C—H...π(arene) hydrogen bonds and π–π stacking interactions into novel supramolecular frameworks. 相似文献
16.
Xiao‐Hong Guan Jian‐Zhong Wu Ying Yu Ping Yang 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(9):m311-m313
The title compound, [MnCl2(C12H8N2O2)2], displays a novel supramolecular chain formed by intermolecular O—H...Cl hydrogen bonds and aromatic stacking. The molecule has crystallographically imposed twofold symmetry with the MnII atom on the twofold axis. In the 1,10‐phenanthroline‐5,6‐diol ligand, each H atom of the two hydroxy groups is oriented towards the other hydroxy O atom. Both hydroxy groups form intermolecular O—H...Cl hydrogen bonds with a single Cl atom of an adjacent molecule. These hydrogen bonds connect the molecules via operation of the molecular twofold axis and the centre of inversion of the crystal lattice, forming a doubly‐bridged one‐dimensional structure with Mn atoms as the nodes. Strong aromatic π‐stacking between two antiparallel neighbouring 1,10‐phenanthroline‐5,6‐diol ligands also helps to stabilize the chain. 相似文献
17.
Sumesh Nicholas 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(3):211-215
The peptide N‐benzyloxycarbonyl‐L‐valyl‐L‐tyrosine methyl ester or NCbz‐Val‐Tyr‐OMe (where NCbz is N‐benzyloxycarbonyl and OMe indicates the methyl ester), C23H28N2O6, has an extended backbone conformation. The aromatic rings of the Tyr residue and the NCbz group are involved in various attractive intra‐ and intermolecular aromatic π–π interactions which stabilize the conformation and packing in the crystal structure, in addition to N—H...O and O—H...O hydrogen bonds. The aromatic π–π interactions include parallel‐displaced, perpendicular T‐shaped, perpendicular L‐shaped and inclined orientations. 相似文献
18.
Philip J. Cox Marcel Jaspars Yashodharan Kumarasamy Lutfun Nahar Satyajit D. Sarker Mohammad Shoeb 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):o520-o522
The crystal structure of 9‐(3‐methylbut‐2‐enyloxy)‐7H‐furo[3,2‐g]chromen‐7‐one–4‐methoxy‐9‐(3‐methylbut‐2‐enyloxy)‐7H‐furo[3,2‐g]chromen‐7‐one (0.926/0.074), 0.926C16H14O4·0.074C17H16O5, is characterized by two independent imperatorin molecules in the asymmetric unit, which exhibit different side‐chain conformations. A small amount of phellopterin overlaps with one of the two imperatorin molecules. The supramolecular structure is supported by C—H...O, C—H...π and π–π interactions. 相似文献
19.
Jaime Portilla Jairo Quiroga Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(9):o471-o473
In the title compound, C14H19N3, the bond distances within the heterocyclic portion of the molecule indicate incomplete π delocalization. The molecules are linked into stacks by a combination of two C—H...π(pyrazole) hydrogen bonds and two independent π–π stacking interactions between inversion‐related pyrimidine rings. The significance of this study lies in its observation of significant differences in both molecular conformation and supramolecular aggregation between the title compound, an example of a 2‐alkylpyrazolo[1,5‐a]pyrimidine, and some analogous 2‐arylpyrazolo[1,5‐a]pyrimidines. 相似文献
20.
Jairo Quiroga Jaime Portilla John N. Low Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(2):o76-o79
The molecules of 5‐amino‐1‐(4‐methoxybenzoyl)‐3‐methylpyrazole, C12H13N3O2, (I), and 5‐amino‐3‐methyl‐1‐(2‐nitrobenzoyl)pyrazole, C11H10N4O3, (II), both contain intramolecular N—H...O hydrogen bonds. The molecules of (I) are linked into a chain of rings by a combination of N—H...N and N—H...π(arene) hydrogen bonds, while those of (II) are linked into a three‐dimensional framework structure by N—H...N and C—H...O hydrogen bonds. 相似文献