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1.
The title salts, 4‐chloroanilinium hydrogen phthalate (PCAHP), C6H7ClN+·C8H5O4−, 2‐hydroxyanilinium hydrogen phthalate (2HAHP), C6H8NO+·C8H5O4−, and 3‐hydroxyanilinium hydrogen phthalate (3HAHP), C6H8NO+·C8H5O4−, all crystallize in the space group P21/c. The asymmetric unit of 2HAHP contains two independent ion pairs. The hydrogen phthalate ions of 2HAHP and 3HAHP show a short intramolecular O—H...O hydrogen bond, with O...O distances ranging from 2.3832 (15) to 2.3860 (14) Å. N—H...O and O—H...O hydrogen bonds, together with short C—H...O contacts in PCAHP and 3HAHP, generate extended hydrogen‐bond networks. PCAHP forms a two‐dimensional supramolecular sheet extending in the (100) plane, whereas 2HAHP has a supramolecular chain running parallel to the [100] direction and 3HAHP has a two‐dimensional network extending parallel to the (001) plane. 相似文献
2.
Irena Matulkov Ivana Císaov Ivan Nmec Jan Fbry 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(10):927-933
The X‐ray single‐crystal structure determinations of the chemically related compounds 2‐amino‐1,3,4‐thiadiazolium hydrogen oxalate, C2H4N3S+·C2HO4−, (I), 2‐amino‐1,3,4‐thiadiazole–succinic acid (1/2), C2H3N3S·2C4H6O4, (II), 2‐amino‐1,3,4‐thiadiazole–glutaric acid (1/1), C2H3N3S·C5H8O4, (III), and 2‐amino‐1,3,4‐thiadiazole–adipic acid (1/1), C2H3N3S·C6H10O4, (IV), are reported and their hydrogen‐bonding patterns are compared. The hydrogen bonds are of the types N—H...O or O—H...N and are of moderate strength. In some cases, weak C—H...O interactions are also present. Compound (II) differs from the others not only in the molar ratio of base and acid (1:2), but also in its hydrogen‐bonding pattern, which is based on chain motifs. In (I), (III) and (IV), the most prominent feature is the presence of an R22(8) graph‐set motif formed by N—H...O and O—H...N hydrogen bonds, which are present in all structures except for (I), where only a pair of N—H...O hydrogen bonds is present, in agreement with the greater acidity of oxalic acid. There are nonbonding S...O interactions present in all four structures. The difference electron‐density maps show a lack of electron density about the S atom along the S...O vector. In all four structures, the carboxylic acid H atoms are present in a rare configuration with a C—C—O—H torsion angle of ∼0°. In the structures of (II)–(IV), the C—C—O—H torsion angle of the second carboxylic acid group has the more common value of ∼|180|°. The dicarboxylic acid molecules are situated on crystallographic inversion centres in (II). The Raman and IR spectra of the title compounds are presented and analysed. 相似文献
3.
Ze‐Bao Zheng Xue Zhao Ji‐Kun Li Yin‐Feng Han Ning‐Ning Ji 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(11):o569-o573
The title compounds, dimethylammonium 2‐{4‐[1‐(4‐carboxymethoxyphenyl)‐1‐methylethyl]phenoxy}acetate, C2H8N+·C19H19O6−, (I), and 2,2′‐[isopropylidenebis(p‐phenyleneoxy)]diacetic acid–4,4′‐bipyridine (1/1), C19H20O6·C10H8N2, (II), are 1:1 adducts of 2,2′‐[isopropylidenebis(p‐phenyleneoxy)]diacetic acid (H2L) with dimethylammonium or 4,4′‐bipyridine. The component ions in (I) are linked by N—H...O, O—H...O and C—H...O hydrogen bonds into continuous two‐dimensional layers parallel to the (001) plane. Adjacent layers are stacked via C—H...O hydrogen bonds into a three‐dimensional network with an –ABAB– alternation of the two‐dimensional layers. In (II), two H2L molecules, one bipy molecule and two half bipy molecules are linked by O—H...N hydrogen bonds into one‐dimensional chains and rectanglar‐shaped rings. They are assembled viaπ–π stacking interactions and C—H...O hydrogen bonds into an intriguing zero‐dimensional plus one‐dimensional poly(pseudo)rotaxane motif. 相似文献
4.
S. Franklin T. Balasubramanian 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(2):o58-o61
Both maleic and fumaric acid readily form adducts or complexes with other organic molecules. The 1:1 adduct formed by quinolin‐8‐ol (oxine) with maleic and fumaric acid are salts, namely 8‐hydroxyquinolinium hydrogen maleate, C9H8NO+·C4H3O4−, (I), and 8‐hydroxyquinolinium hydrogen fumarate, C9H8NO+·C4H3O4−, (II). The cations and anions of both salts are linked by ionic N+—H...O− hydrogen bonds. The maleate salt crystallizes in the space group P212121, while the fumarate salt crystallizes in P. The maleic and fumaric acids in their complex forms exist as semimaleate and semifumarate ions (mono‐ionized state), respectively. Classical N—H...O and O—H...O hydrogen bonds, together with short C—H...O contacts, generate an extensive hydrogen‐bonding network. The crystal structures of the maleate and fumarate salts of oxine have been elucidated to study the importance of noncovalent interactions in the aggregation and interaction patterns of biological molecules. The structures of the salts of the Z and E isomers of butenedioic acid (maleic and fumaric acid, respectively) with quinolin‐8‐ol are compared. 相似文献
5.
Linheng Wei Ziliang Wang Xianggao Meng 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(9):o453-o456
Cocrystallization of imidazole or 4‐methylimidazole with 2,2′‐dithiodibenzoic acid from methanol solution yields the title 2:1 and 1:1 organic salts, 2C3H5N2+·C14H10O4S22−, (I), and C4H7N2+·C14H10O4S2−, (II), respectively. Compound (I) crystallizes in the monoclinic C2/c space group with the mid‐point of the S—S bond lying on a twofold axis. The component ions in (I) are linked by intermolecular N—H...O hydrogen bonds to form a two‐dimensional network, which is further linked by C—H...O hydrogen bonds into a three‐dimensional network. In contrast, by means of N—H...O, N—H...S and O—H...O hydrogen bonds, the component ions in (II) are linked into a tape and adjacent tapes are further linked by π–π, C—H...O and C—H...π interactions, resulting in a three‐dimensional network. 相似文献
6.
Xiang‐Gao Meng Zhi‐Dong Lin Ai‐Min Li 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(6):o322-o325
Both the 1:1 and 2:1 molecular adducts of 4‐methylimidazole (4‐MeIm) and terephthalic acid (H2TPA) are organic salts, viz. C4H7N2+·C8H5O4−, (I), and 2C4H7N2+·C8H4O42−, (II), respectively. The component ions in (I) are linked by N—H...O and O—H...O hydrogen bonds into continuous two‐dimensional layers built from R64(32) hydrogen‐bond motifs running parallel to the (100) plane. These adjacent two‐dimensional layers are in turn linked by a combination of C—H...O, C—H...π and π–π interactions into a three‐dimensional network. In the crystal structure of (II), with the anion located on an inversion centre, only N—H...O hydrogen bonds result in two‐dimensional layers built from R88(42) hydrogen‐bond motifs running parallel to the (102) plane. Being similar to those in (I), these layers are also linked by means of C—H...O, C—H...π and π–π interactions, forming a three‐dimensional network. This study indicates that, on occasion, a change of the reactant concentration can exert a pivotal influence on the construction of supramolecular structures based on hydrogen bonds. 相似文献
7.
Jorge Trilleras Jairo Quiroga Justo Cobo Michael B. Hursthouse Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(4):o134-o139
Molecules of 1,3‐dimethyl‐7‐(4‐methylphenyl)pyrido[2,3‐d]pyrimidine‐2,4(1H,3H)‐dione, C16H15N3O2, (I), are linked by paired C—H...O hydrogen bonds to form centrosymmetric R22(10) dimers, which are linked into chains by a single π–π stacking interaction. A single C—H...O hydrogen bond links the molecules of 7‐(biphenyl‐4‐yl)‐1,3‐dimethylpyrido[2,3‐d]pyrimidine‐2,4(1H,3H)‐dione, C21H17N3O2, (II), into C(10) chains, which are weakly linked into sheets by a π–π stacking interaction. In 7‐(4‐fluorophenyl)‐3‐methylpyrido[2,3‐d]pyrimidine‐2,4(1H,3H)‐dione, C14H10FN3O2, (III), an N—H...O hydrogen bond links the molecules into C(6) chains, which are linked into sheets by a π–π stacking interaction. The molecules of 7‐(4‐methoxyphenyl)‐3‐methylpyrido[2,3‐d]pyrimidine‐2,4(1H,3H)‐dione, C15H13N3O3, (IV), are also linked into C(6) chains by an N—H...O hydrogen bond, but here the chains are linked into sheets by a combination of two independent C—H...π(arene) hydrogen bonds. 相似文献
8.
R. Vishnupriya J. Suresh S. Sivakumar R. Ranjith Kumar 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(6):642-646
The three pyran structures 6‐methylamino‐5‐nitro‐2,4‐diphenyl‐4H‐pyran‐3‐carbonitrile, C19H15N3O3, (I), 4‐(3‐fluorophenyl)‐6‐methylamino‐5‐nitro‐2‐phenyl‐4H‐pyran‐3‐carbonitrile, C19H14FN3O3, (II), and 4‐(4‐chlorophenyl)‐6‐methylamino‐5‐nitro‐2‐phenyl‐4H‐pyran‐3‐carbonitrile, C19H14ClN3O3, (III), differ in the nature of the aryl group at the 4‐position. The heterocyclic ring in all three structures adopts a flattened boat conformation. The dihedral angle between the pseudo‐axial phenyl substituent and the flat part of the pyran ring is 89.97 (1)° in (I), 80.11 (1)° in (II) and 87.77 (1)° in (III). In all three crystal structures, a strong intramolecular N—H...O hydrogen bond links the flat conjugated H—N—C=C—N—O fragment into a six‐membered ring. In (II), molecules are linked into dimeric aggregates by N—H... O(nitro) hydrogen bonds, generating an R22(12) graph‐set motif. In (III), intermolecular N—H...N and C—H...N hydrogen bonds link the molecules into a linear chain pattern generating C(8) and C(9) graph‐set motifs, respectively. 相似文献
9.
Graham Smith Urs D. Wermuth Jonathan M. White 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(3):o180-o183
The structures of the 1:1 proton‐transfer compounds of 4,5‐dichlorophthalic acid with 8‐hydroxyquinoline, 8‐aminoquinoline and quinoline‐2‐carboxylic acid (quinaldic acid), namely anhydrous 8‐hydroxyquinolinium 2‐carboxy‐4,5‐dichlorobenzoate, C9H8NO+·C8H3Cl2O4−, (I), 8‐aminoquinolinium 2‐carboxy‐4,5‐dichlorobenzoate, C9H9N2+·C8H3Cl2O4−, (II), and the adduct hydrate 2‐carboxyquinolinium 2‐carboxy‐4,5‐dichlorobenzoate quinolinium‐2‐carboxylate monohydrate, C10H8NO2+·C8H3Cl2O4−·C10H7NO2·H2O, (III), have been determined at 130 K. Compounds (I) and (II) are isomorphous and all three compounds have one‐dimensional hydrogen‐bonded chain structures, formed in (I) through O—H...Ocarboxyl extensions and in (II) through N+—H...Ocarboxyl extensions of cation–anion pairs. In (III), a hydrogen‐bonded cyclic R22(10) pseudo‐dimer unit comprising a protonated quinaldic acid cation and a zwitterionic quinaldic acid adduct molecule is found and is propagated through carboxylic acid O—H...Ocarboxyl and water O—H...Ocarboxyl interactions. In both (I) and (II), there are also cation–anion aromatic ring π–π associations. This work further illustrates the utility of both hydrogen phthalate anions and interactive‐group‐substituted quinoline cations in the formation of low‐dimensional hydrogen‐bonded structures. 相似文献
10.
Christopher Glidewell John N. Low Janet M. S. Skakle James L. Wardell 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):o509-o511
In the title compound, 4‐iodoanilinium 2‐carboxy‐6‐nitrobenzoate, C6H7IN+·C8H4NO6−, the anions are linked by an O—H...O hydrogen bond [H...O = 1.78 Å, O...O = 2.614 (3) Å and O—H...O = 171°] into C(7) chains, and these chains are linked by two two‐centre N—H...O hydrogen bonds [H...O = 1.86 and 1.92 Å, N...O = 2.700 (3) and 2.786 (3) Å, and N—H...O = 153 and 158°] and one three‐centre N—H...(O)2 hydrogen bond [H...O = 2.02 and 2.41 Å, N...O = 2.896 (3) and 2.789 (3) Å, N—H...O = 162 and 105°, and O...H...O = 92°], thus forming sheets containing R(6), R(8), R(13) and R(18) rings. 相似文献
11.
R. Jagan K. Sivakumar 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(10):o373-o377
The title compounds, p‐phenetidinium hydrogen phthalate (or 4‐ethoxyanilinium 2‐carboxybenzoate), C8H12NO+·C8H5O4−, (I), and cyclohexylaminium hydrogen phthalate hemihydrate (or cyclohexylaminium 2‐carboxybenzoate hemihydrate), C6H14N+·C8H5O4−·0.5H2O, (II), form two‐ and one‐dimensional supramolecular networks, respectively. In (I), the anionic–cationic network consists of R32(6) and R44(16) hydrogen‐bonded rings forming a two‐dimensional sheet along the (001) plane. In (II), O—H...O hydrogen bonds connect the glide‐related anions, generating a supramolecular chain running parallel to [001] to which the cations are linked to form one‐dimensional channels along [001]. The solvent water molecules, which reside on twofold axes, are trapped inside the molecular channels by N—H...O and O—H...O hydrogen bonds. 相似文献
12.
Graham Smith Urs D. Wermuth Jonathan M. White 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(3):o103-o107
The structures of the anhydrous 1:1 proton‐transfer compounds of 4,5‐dichlorophthalic acid (DCPA) with the monocyclic heteroaromatic Lewis bases 2‐aminopyrimidine, 3‐(aminocarbonyl)pyridine (nicotinamide) and 4‐(aminocarbonyl)pyridine (isonicotinamide), namely 2‐aminopyrimidinium 2‐carboxy‐4,5‐dichlorobenzoate, C4H6N3+·C8H3Cl2O4−, (I), 3‐(aminocarbonyl)pyridinium 2‐carboxy‐4,5‐dichlorobenzoate, C6H7N2O+·C8H3Cl2O4−, (II), and the unusual salt adduct 4‐(aminocarbonyl)pyridinium 2‐carboxy‐4,5‐dichlorobenzoate–methyl 2‐carboxy‐4,5‐dichlorobenzoate (1/1), C6H7N2O+·C8H3Cl2O4−·C9H6Cl2O4, (III), have been determined at 130 K. Compound (I) forms discrete centrosymmetric hydrogen‐bonded cyclic bis(cation–anion) units having both R22(8) and R12(4) N—H...O interactions. In (II), the primary N—H...O‐linked cation–anion units are extended into a two‐dimensional sheet structure via amide–carboxyl and amide–carbonyl N—H...O interactions. The structure of (III) reveals the presence of an unusual and unexpected self‐synthesized methyl monoester of the acid as an adduct molecule, giving one‐dimensional hydrogen‐bonded chains. In all three structures, the hydrogen phthalate anions are essentially planar with short intramolecular carboxyl–carboxylate O—H...O hydrogen bonds [O...O = 2.393 (8)–2.410 (2) Å]. This work provides examples of low‐dimensional 1:1 hydrogen‐bonded DCPA structure types, and includes the first example of a discrete cyclic `heterotetramer.' This low dimensionality in the structures of the 1:1 aromatic Lewis base salts of the parent acid is generally associated with the planar DCPA anion species. 相似文献
13.
Juan C. Castillo Rodrigo Abonía Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(7):798-802
In dibenzylammonium hydrogen maleate [or dibenzylammonium (2Z)‐3‐carboxyprop‐2‐enoate], C14H16N+·C4H3O4−, (I), the anion contains a fairly short and nearly linear O—H...O hydrogen bond, with an O...·O distance of 2.4603 (16) Å, but with the H atom clearly offset from the mid‐point of the O...O vector. The counter‐ions in (I) are linked by two N—H...O hydrogen bonds to form C22(6) chains and these chains are weakly linked into sheets by a C—H...O hydrogen bond. Bis(dibenzylamino)methane, C29H30N2, (II), crystallizes with two independent molecules lying across twofold rotation axes in the space group C2/c, and the molecules are conformationally chiral; there are no direction‐specific intermolecular interactions in the crystal structure of (II). 相似文献
14.
Graham Smith Urs D. Wermuth 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(7):o374-o380
The structures of the proton‐transfer compounds of 4,5‐dichlorophthalic acid (DCPA) with the aliphatic Lewis bases triethylamine, diethylamine, n‐butylamine and piperidine, namely triethylaminium 2‐carboxy‐4,5‐dichlorobenzoate, C6H16N+·C8H3Cl2O4−, (I), diethylaminium 2‐carboxy‐4,5‐dichlorobenzoate, C4H12N+·C8H3Cl2O4−, (II), bis(butanaminium) 4,5‐dichlorobenzene‐1,2‐dicarboxylate monohydrate, 2C4H12N+·C8H2Cl2O42−·H2O, (III), and bis(piperidinium) 4,5‐dichlorobenzene‐1,2‐dicarboxylate monohydrate, 2C5H12N+·C8H2Cl2O42−·H2O, (IV), have been determined at 200 K. All compounds have hydrogen‐bonding associations, giving discrete cation–anion units in (I) and linear chains in (II), while (III) and (IV) both have two‐dimensional structures. In (I), a discrete cation–anion unit is formed through an asymmetric R12(4) N+—H...O2 hydrogen‐bonding association, whereas in (II), chains are formed through linear N—H...O associations involving both aminium H‐atom donors. In compounds (III) and (IV), the primary N—H...O‐linked cation–anion units are extended into a two‐dimensional sheet structure via amide–carboxyl N—H...O and amide–carbonyl N—H...O interactions. In the 1:1 salts (I) and (II), the hydrogen 4,5‐dichlorophthalate anions are essentially planar with short intramolecular carboxyl–carboxyl O—H...O hydrogen bonds [O...O = 2.4223 (14) and 2.388 (2) Å, respectively]. This work provides a further example of the uncommon zero‐dimensional hydrogen‐bonded DCPA–Lewis base salt and the one‐dimensional chain structure type, while even with the hydrate structures of the 1:2 salts with the primary and secondary amines, the low dimensionality generally associated with 1:1 DCPA salts is also found. 相似文献
15.
Diana Becerra Braulio Insuasty Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(2):o79-o86
The molecules of racemic 3‐benzoylmethyl‐3‐hydroxyindolin‐2‐one, C16H13NO3, (I), are linked by a combination of N—H...O and O—H...O hydrogen bonds into a chain of centrosymmetric edge‐fused R22(10) and R44(12) rings. Five monosubstituted analogues of (I), namely racemic 3‐hydroxy‐3‐[(4‐methylbenzoyl)methyl]indolin‐2‐one, C17H15NO3, (II), racemic 3‐[(4‐fluorobenzoyl)methyl]‐3‐hydroxyindolin‐2‐one, C16H12FNO3, (III), racemic 3‐[(4‐chlorobenzoyl)methyl]‐3‐hydroxyindolin‐2‐one, C16H12ClNO3, (IV), racemic 3‐[(4‐bromobenzoyl)methyl]‐3‐hydroxyindolin‐2‐one, C16H12BrNO3, (V), and racemic 3‐hydroxy‐3‐[(4‐nitrobenzoyl)methyl]indolin‐2‐one, C16H12N2O5, (VI), are isomorphous in space group P. In each of compounds (II)–(VI), a combination of N—H...O and O—H...O hydrogen bonds generates a chain of centrosymmetric edge‐fused R22(8) and R22(10) rings, and these chains are linked into sheets by an aromatic π–π stacking interaction. No two of the structures of (II)–(VI) exhibit the same combination of weak hydrogen bonds of C—H...O and C—H...π(arene) types. The molecules of racemic 3‐hydroxy‐3‐(2‐thienylcarbonylmethyl)indolin‐2‐one, C14H11NO3S, (VII), form hydrogen‐bonded chains very similar to those in (II)–(VI), but here the sheet formation depends upon a weak π–π stacking interaction between thienyl rings. Comparisons are drawn between the crystal structures of compounds (I)–(VII) and those of some recently reported analogues having no aromatic group in the side chain. 相似文献
16.
Graham Smith Urs D. Wermuth 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(5):534-537
The structures of two ammonium salts of 3‐carboxy‐4‐hydroxybenzenesulfonic acid (5‐sulfosalicylic acid, 5‐SSA) have been determined at 200 K. In the 1:1 hydrated salt, ammonium 3‐carboxy‐4‐hydroxybenzenesulfonate monohydrate, NH4+·C7H5O6S−·H2O, (I), the 5‐SSA− monoanions give two types of head‐to‐tail laterally linked cyclic hydrogen‐bonding associations, both with graph‐set R44(20). The first involves both carboxylic acid O—H...Owater and water O—H...Osulfonate hydrogen bonds at one end, and ammonium N—H...Osulfonate and N—H...Ocarboxy hydrogen bonds at the other. The second association is centrosymmetric, with end linkages through water O—H...Osulfonate hydrogen bonds. These conjoined units form stacks down c and are extended into a three‐dimensional framework structure through N—H...O and water O—H...O hydrogen bonds to sulfonate O‐atom acceptors. Anhydrous triammonium 3‐carboxy‐4‐hydroxybenzenesulfonate 3‐carboxylato‐4‐hydroxybenzenesulfonate, 3NH4+·C7H4O6S2−·C7H5O6S−, (II), is unusual, having both dianionic 5‐SSA2− and monoanionic 5‐SSA− species. These are linked by a carboxylic acid O—H...O hydrogen bond and, together with the three ammonium cations (two on general sites and the third comprising two independent half‐cations lying on crystallographic twofold rotation axes), give a pseudo‐centrosymmetric asymmetric unit. Cation–anion hydrogen bonding within this layered unit involves a cyclic R33(8) association which, together with extensive peripheral N—H...O hydrogen bonding involving both sulfonate and carboxy/carboxylate acceptors, gives a three‐dimensional framework structure. This work further demonstrates the utility of the 5‐SSA− monoanion for the generation of stable hydrogen‐bonded crystalline materials, and provides the structure of a dianionic 5‐SSA2− species of which there are only a few examples in the crystallographic literature. 相似文献
17.
William T. A. Harrison 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(5):m205-m208
The scandium(III) cations in the structures of pentaaqua(biuret‐κ2O,O′)scandium(III) trichloride monohydrate, [Sc(C2H5N3O2)(H2O)5]Cl3·H2O, (I), and tetrakis(biuret‐κ2O,O′)scandium(III) trinitrate, [Sc(C2H5N3O2)4](NO3)3, (II), are found to adopt very different coordinations with the same biuret ligand. The roles of hydrogen bonding and the counter‐ion in the establishment of the structures are described. In (I), the Sc3+ cation adopts a fairly regular pentagonal bipyramidal coordination geometry arising from one O,O′‐bidentate biuret molecule and five water molecules. A dense network of N—H...Cl, O—H...O and O—H...Cl hydrogen bonds help to establish the packing, resulting in dimeric associations of two cations and two water molecules. In (II), the Sc3+ cation (site symmetry 2) adopts a slightly squashed square‐antiprismatic geometry arising from four O,O′‐bidentate biuret molecules. A network of N—H...O hydrogen bonds help to establish the packing, which features [010] chains of cations. One of the nitrate ions is disordered about an inversion centre. Both structures form three‐dimensional hydrogen‐bond networks. 相似文献
18.
Christian Neis Thomas Kradolfer Kaspar Hegetschweiler 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(6):632-637
Single crystals of (1,3‐diamino‐5‐azaniumyl‐1,3,5‐trideoxy‐cis‐inositol‐κ3O2,O4,O6)(1,3,5‐triamino‐1,3,5‐trideoxy‐cis‐inositol‐κ3O2,O4,O6)lithium(I) diiodide dihydrate, [Li(C6H16N3O3)(C6H15N3O3)]I2·2H2O or [Li(Htaci)(taci)]I2·2H2O (taci is 1,3,5‐triamino‐1,3,5‐trideoxy‐cis‐inositol), (I), bis(1,3,5‐triamino‐1,3,5‐trideoxy‐cis‐inositol‐κ3O2,O4,O6)sodium(I) iodide, [Na(C6H15N3O3)2]I or [Na(taci)2]I, (II), and bis(1,3,5‐triamino‐1,3,5‐trideoxy‐cis‐inositol‐κ3O2,O4,O6)potassium(I) iodide, [K(C6H15N3O3)2]I or [K(taci)2]I, (III), were grown by diffusion of MeOH into aqueous solutions of the complexes. The structures of the Na and K complexes are isotypic. In all three complexes, the taci ligands adopt a chair conformation with axial hydroxy groups, and the metal cations exhibit exclusive O‐atom coordination. The six O atoms of the resulting MO6 unit define a centrosymmetric trigonal antiprism with approximate D3d symmetry. The interligand O...O distances increase significantly in the order Li < Na < K. The structure of (I) exhibits a complex three‐dimensional network of R—NH2—H...NH2—R, R—O—H...NH2—R and R—O—H...O(H)—H...NH2—R hydrogen bonds. The structures of the Na and K complexes consist of a stack of layers, in which each taci ligand is bonded to three neighbours via pairwise O—H...NH2 interactions between vicinal HO—CH—CH—NH2 groups. 相似文献
19.
Ammasai Karthikeyan Robert Swinton Darious Packianathan Thomas Muthiah Franc Perdih 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(11):985-990
Two novel cocrystals of the N(7)—H tautomeric form of N6‐benzoyladenine (BA), namely N6‐benzoyladenine–3‐hydroxypyridinium‐2‐carboxylate (3HPA) (1/1), C12H9N5O·C6H5NO3, (I), and N6‐benzoyladenine–DL‐tartaric acid (TA) (1/1), C12H9N5O·C4H6O6, (II), are reported. In both cocrystals, the N6‐benzoyladenine molecule exists as the N(7)—H tautomer, and this tautomeric form is stabilized by intramolecular N—H...O hydrogen bonding between the benzoyl C=O group and the N(7)—H hydrogen on the Hoogsteen site of the purine ring, forming an S(7) motif. The dihedral angle between the adenine and phenyl planes is 0.94 (8)° in (I) and 9.77 (8)° in (II). In (I), the Watson–Crick face of BA (N6—H and N1; purine numbering) interacts with the carboxylate and phenol groups of 3HPA through N—H...O and O—H...N hydrogen bonds, generating a ring‐motif heterosynthon [graph set R22(6)]. However, in (II), the Hoogsteen face of BA (benzoyl O atom and N7; purine numbering) interacts with TA (hydroxy and carbonyl O atoms) through N—H...O and O—H...O hydrogen bonds, generating a different heterosynthon [graph set R22(4)]. Both crystal structures are further stabilized by π–π stacking interactions. 相似文献
20.
Alexander S. Lyakhov Ludmila S. Ivashkevich Vladimir L. Survilo Tatjana V. Trukhachova 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(1):o33-o36
Crystals of bis(2‐ethyl‐3‐hydroxy‐6‐methylpyridinium) succinate–succinic acid (1/1), C8H12NO+·0.5C4H4O42−·0.5C4H6O4, (I), and 2‐ethyl‐3‐hydroxy‐6‐methylpyridinium hydrogen succinate, C8H12NO+·C4H5O4−, (II), were obtained by reaction of 2‐ethyl‐6‐methylpyridin‐3‐ol with succinic acid. The succinate anion and succinic acid molecule in (I) are located about centres of inversion. Intermolecular O—H...O, N—H...O and C—H...O hydrogen bonds are responsible for the formation of a three‐dimensional network in the crystal structure of (I) and a two‐dimensional network in the crystal structure of (II). Both structures are additionally stabilized by π–π interactions between symmetry‐related pyridine rings, forming a rod‐like cationic arrangement for (I) and cationic dimers for (II). 相似文献