首页 | 本学科首页   官方微博 | 高级检索  
相似文献
 共查询到20条相似文献,搜索用时 31 毫秒
1.
In 2‐amino‐6‐methylpyridin‐1‐ium 2‐carboxy‐3,4,5,6‐tetrachlorobenzoate, C6H9N2+·C8HCl4O4, there are two perpendicular chains of hydrogen‐bonded ions, one arising from the interaction between 2‐carboxy‐3,4,5,6‐tetrachlorobenzoate ions and the other from the interaction between the 2‐amino‐6‐methylpyridin‐1‐ium and 2‐carboxy‐3,4,5,6‐tetrachlorobenzoate ions. These chains combine to form a two‐dimensional network of hydrogen‐bonded ions. Cocrystals of bis(2‐amino‐3‐methylpyridin‐1‐ium) 3,4,5,6‐tetrachlorophthalate–3,4,5,6‐tetrachlorophthalic acid (1/1), 2C6H9N2+·C8Cl4O42−·C8H2Cl4O4, form finite aggregates of hydrogen‐bonded ions. π–π interactions are observed between 2‐amino‐3‐methylpyridin‐1‐ium cations. Both structures exhibit the characteristic R22(8) motif as a result of the hydrogen bonding between the 2‐aminopyridinium and carboxylate units.  相似文献   

2.
The present paper reports the structures of bis(adeninium) zoledronate tetrahydrate {systematic name: bis(6‐amino‐7H‐purin‐1‐ium) hydrogen [1‐hydroxy‐2‐(1H‐imidazol‐3‐ium‐1‐yl)‐1‐phosphonatoethyl]phosphonate tetrahydrate}, 2C5H6N5+·C5H8N2O7P22−·4H2O, (I), and bis(adeninium) zoledronate hexahydrate {systematic name: a 1:1 cocrystal of bis(6‐amino‐7H‐purin‐1‐ium) hydrogen [1‐hydroxy‐2‐(1H‐imidazol‐3‐ium‐1‐yl)‐1‐phosphonatoethyl]phosphonate hexahydrate and 6‐amino‐7H‐purin‐1‐ium 6‐amino‐7H‐purine dihydrogen [1‐hydroxy‐2‐(1H‐imidazol‐3‐ium‐1‐yl)ethane‐1,1‐diyl]diphosphonate hexahydrate}, 2C5H6N5+·C5H8N2O7P22−·6H2O, (II). One of the adenine molecules and one of the phosphonate groups of the zoledronate anion of (II) are protonated on a 50% basis. The zoledronate group displays its usual zwitterionic character, with a protonated imidazole ring; however, the ionization state of the phosphonate groups of the anion for (I) and (II) are different. In (I), the anion has both singly and doubly deprotonated phosphonate groups, while in (II), it has one singly deprotonated phosphonate group and a partially deprotonated phosphonate group. In (I), the cations form an R22(10) base pair, while in (II), they form R22(8) and R22(10) base pairs. Two water molecules in (I) and five water molecules in (II) are involved in water–water interactions. The presence of an additional two water molecules in the structure of (II) might influence the different ionization state of the anion as well as the different packing mode compared to (I).  相似文献   

3.
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   

4.
Proton transfer to the sulfa drug sulfadiazine [systematic name: 4‐amino‐N‐(pyrimidin‐2‐yl)benzenesulfonamide] gave eight salt forms. These are the monohydrate and methanol hemisolvate forms of the chloride (2‐{[(4‐azaniumylphenyl)sulfonyl]azanidyl}pyrimidin‐1‐ium chloride monohydrate, C10H11N4O2S+·Cl·H2O, (I), and 2‐{[(4‐azaniumylphenyl)sulfonyl]azanidyl}pyrimidin‐1‐ium chloride methanol hemisolvate, C10H11N4O2S+·Cl·0.5CH3OH, (II)); a bromide monohydrate (2‐{[(4‐azaniumylphenyl)sulfonyl]azanidyl}pyrimidin‐1‐ium bromide monohydrate, C10H11N4O2S+·Br·H2O, (III)), which has a disordered water channel; a species containing the unusual tetraiodide dianion [bis(2‐{[(4‐azaniumylphenyl)sulfonyl]azanidyl}pyrimidin‐1‐ium) tetraiodide, 2C10H11N4O2S+·I42−, (IV)], where the [I4]2− ion is located at a crystallographic inversion centre; a tetrafluoroborate monohydrate (2‐{[(4‐azaniumylphenyl)sulfonyl]azanidyl}pyrimidin‐1‐ium tetrafluoroborate monohydrate, C10H11N4O2S+·BF4·H2O, (V)); a nitrate (2‐{[(4‐azaniumylphenyl)sulfonyl]azanidyl}pyrimidin‐1‐ium nitrate, C10H11N4O2S+·NO3, (VI)); an ethanesulfonate {4‐[(pyrimidin‐2‐yl)sulfamoyl]anilinium ethanesulfonate, C10H11N4O2S+·C2H5SO3, (VII)}; and a dihydrate of the 4‐hydroxybenzenesulfonate {4‐[(pyrimidin‐2‐yl)sulfamoyl]anilinium 4‐hydroxybenzenesulfonate dihydrate, C10H11N4O2S+·HOC6H4SO3·2H2O, (VIII)}. All these structures feature alternate layers of cations and of anions where any solvent is associated with the anion layers. The two sulfonate salts are protonated at the aniline N atom and the amide N atom of sulfadiazine, a tautomeric form of the sulfadiazine cation that has not been crystallographically described before. All the other salt forms are instead protonated at the aniline group and on one N atom of the pyrimidine ring. Whilst all eight species are based upon hydrogen‐bonded centrosymetric dimers with graph set R22(8), the two sulfonate structures also differ in that these dimers do not link into one‐dimensional chains of cations through NH3‐to‐SO2 hydrogen‐bonding interactions, whilst the other six species do. The chloride methanol hemisolvate and the tetraiodide are isostructural and a packing analysis of the cation positions shows that the chloride monohydrate structure is also closely related to these.  相似文献   

5.
The structural information gained from the study of the chiral building block (R)‐(?)‐4‐(3,4‐di­chloro­phenyl)‐4‐(2‐pyridyl)­butanoic acid–l ‐(?)‐ephedrine [methyl(1‐hydroxy‐1‐phenyl­prop‐2‐yl)ammon­ium 4‐(3,4‐di­chloro­phenyl)‐4‐(2‐pyrid­yl)but­an­oate], C10H16NO+·C15H12Cl2NO2?, can be used to deduce the absolute configuration of highly potent arpromidine‐type hist­amine H2 receptor agonists, as the chiral butanoic acid can be converted to (R)‐(?)‐3‐(3,4‐di­chloro­phenyl)‐3‐(2‐pyridyl)­propyl­amine and to the corresponding R‐configured arpromidine analogue.  相似文献   

6.
The crystal structures of fac‐(acetonitrile‐κN)(2‐{[3,5‐bis(4‐methoxyphenyl)‐2H‐pyrrol‐2‐ylidene‐κN1]amino}‐3,5‐bis(4‐<!?tlsb=0.2pt>methoxyphenyl)‐1H‐pyrrol‐1‐ido‐κN1)tricarbonylrhenium(I)–hexane–acetonitrile (2/1/2), [Re(C36H30N3O4)(CH3CN)(CO)3]·0.5C6H14·CH3CN, (2), and fac‐(2‐{[3,5‐bis(4‐methoxyphenyl)‐2H‐pyrrol‐2‐ylidene‐κN1]amino}‐3,5‐bis(4‐methoxyphenyl)‐1H‐pyrrol‐1‐ido‐κN1)tricarbonyl(dimethyl sulfoxide‐κO)rhenium(I), [Re(C36H30N3O4)(C2H6OS)(CO)3], (3), at 150 K are reported. Both complexes display a distorted octahedral geometry, with a fac‐Re(CO)3 arrangement and one azadipyrromethene (ADPM) chelating ligand in the equatorial position. One solvent molecule completes the coordination sphere of the ReI centre in the remaining axial position. The ADPM ligand shows high flexibility upon coordination, while retaining its π‐delocalized nature. Bond length and angle analyses indicate that the differences in the geometry around the ReI centre in (2) and (3), and those found in three reported fac‐Re(CO)3–ADPM complexes, are dictated mainly by steric factors and crystal packing. Both structures display intramolecular C—H...N hydrogen bonding. Intermolecular interactions of the Csp2—H...π and Csp2—H...O(carbonyl) types link the discrete monomers into extended chains.  相似文献   

7.
The use of supramolecular synthons as a strategy to control crystalline structure is a crucial factor in developing new solid forms with physicochemical properties optimized by design. However, to achieve this objective, it is necessary to understand the intermolecular interactions in the context of crystal packing. The feasibility of a given synthon depends on its flexibility to combine the drug with a variety of coformers. In the present work, the imidazole–hydroxy synthon is investigated using as the target molecule benzoylmetronidazole [BZMD; systematic name 2‐(2‐methyl‐5‐nitro‐1H‐imidazol‐1‐yl)ethyl benzoate], whose imidazole group seems to be a suitable acceptor for hydrogen bonds. Thus, coformers with carboxylic acid and phenol groups were chosen. According to the availability of binding sites presented in the coformer, and considering the proposed synthon and hydrogen‐bond complementarity as major factors, different drug–coformer stoichiometric ratios were explored (1:1, 2:1 and 3:1). Thirteen new solid forms (two salts and eleven cocrystals) were produced, namely BZMD–benzoic acid (1/1), C13H13N3O4·C7H6O2, BZMD–β‐naphthol (1/1), C13H13N3O4·C10H8O, BZMD–4‐methoxybenzoic acid (1/1), C13H13N3O4·C8H8O3, BZMD–3,5‐dinitrobenzoic acid (1/1), C13H13N3O4·C7H4N2O6, BZMD–3‐aminobenzoic acid (1/1), C13H13N3O4·C7H7NO2, BZMD–salicylic acid (1/1), C13H13N3O4·C7H6O3, BZMD–maleic acid (1/1) {as the salt 1‐[2‐(benzoyloxy)ethyl]‐2‐methyl‐5‐nitro‐1H‐imidazol‐3‐ium 3‐carboxyprop‐2‐enoate}, C13H14N3O4+·C4H3O4?, BZMD–isophthalic acid (1/1), C13H13N3O4·C8H6O4, BZMD–resorcinol (2/1), 2C13H13N3O4·C6H6O2, BZMD–fumaric acid (2/1), C13H13N3O4·0.5C4H4O4, BZMD–malonic acid (2/1), 2C13H13N3O4·C3H2O4, BZMD–2,6‐dihydroxybenzoic acid (1/1) {as the salt 1‐[2‐(benzoyloxy)ethyl]‐2‐methyl‐5‐nitro‐1H‐imidazol‐3‐ium 2,6‐dihydroxybenzoate}, C13H14N3O4+·C7H5O4?, and BZMD–3,5‐dihydroxybenzoic acid (3/1), 3C13H13N3O4·C7H6O4, and their crystalline structures elucidated, confirming the robustness of the selected synthon.  相似文献   

8.
A series of cocrystals of isoniazid and four of its derivatives have been produced with the cocrystal former 4‐tert‐butylbenzoic acid via a one‐pot covalent and supramolecular synthesis, namely 4‐tert‐butylbenzoic acid–isoniazid, C6H7N3O·C11H14O2, 4‐tert‐butylbenzoic acid–N′‐(propan‐2‐ylidene)isonicotinohydrazide, C9H11N3O·C11H14O2, 4‐tert‐butylbenzoic acid–N′‐(butan‐2‐ylidene)isonicotinohydrazide, C10H13N3O·C11H14O2, 4‐tert‐butylbenzoic acid–N′‐(diphenylmethylidene)isonicotinohydrazide, C19H15N3O·C11H14O2, and 4‐tert‐butylbenzoic acid–N′‐(4‐hydroxy‐4‐methylpentan‐2‐ylidene)isonicotinohydrazide, C12H17N3O2·C11H14O2. The co‐former falls under the classification of a `generally regarded as safe' compound. The four derivatizing ketones used are propan‐2‐one, butan‐2‐one, benzophenone and 3‐hydroxy‐3‐methylbutan‐2‐one. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and all of its derivatives. The remaining hydrogen‐bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in each of the molecular systems.  相似文献   

9.
The acyclic tetraphenolic derivative 2,2′‐methyl­ene­bis[6‐(3‐tert‐butyl‐2‐hydroxy‐5‐methyl­benzyl)‐4‐methyl­phenol] reacts with excess triethyl­amine in aceto­nitrile to form a molecular complex, i.e. triethyl­ammonium 2‐(3‐tert‐butyl‐2‐hydroxy‐5‐methylbenzyl)‐6‐[3‐(3‐tert‐butyl‐2‐hydroxy‐5‐methylbenzyl)‐2‐hydroxy‐5‐methylbenzyl]‐4‐methylphenolate aceto­nitrile sol­vate, C6H16N+·­C39H47O4?·­C2H3N, where the organic HNEt3+ cation is included in the partial cone defined by the aromatic faces of the acyclic poly­phenolate.  相似文献   

10.
The asymmetric unit of the title compound [systematic name: 4‐amino‐2‐oxo‐2,3‐dihydropyrimidin‐1‐ium 1‐hydroxy‐2‐(1H,3H‐imidazol‐3‐ium‐1‐yl)ethylidenediphosphonate trihydrate], C4H6N3O+·C5H9N2O7P2·3H2O, contains one cytosinium cation, one zoledronate anion and three water molecules. The zoledronate anion has a zwitterionic character, in which each phosphonate group is singly deprotonated and an imidazole N atom is protonated. Furthermore, proton transfer takes place from one of the phosphonic acid groups of the zoledronate anion to one of the N atoms of the cytosinium cation. The cytosinium cation forms a C(6) chain, while the zoledronate anion forms a rectangular‐shaped centrosymmetric dimer through N—H...O hydrogen bonds. The cations and anions are held together by N—H...O and O—H...O hydrogen bonds to form a one‐dimensional polymeric tape. The three water molecules play a crucial role in hydrogen bonding, resulting in a three‐dimensional hydrogen‐bonded network.  相似文献   

11.
Three anisole building blocks featuring bis(hydroxymethyl) or bis(bromomethyl) pendants have been analyzed with regard to their molecular structures and packing behaviour. The compounds are ethyl 3,5‐bis(hydroxymethyl)‐4‐methoxybenzoate, C12H16O5, (I), [5‐bromo‐3‐(hydroxymethyl)‐2‐methoxyphenyl]methanol [or 4‐bromo‐2,6‐bis(hydroxymethyl)anisole], C9H11BrO3, (II), and 5‐bromo‐1,3‐bis(bromomethyl)‐2‐methoxybenzene [or 4‐bromo‐2,6‐bis(bromomethyl)anisole], C9H9Br3O, (III). A typical supramolecular pattern involved C—H…π interactions generating molecular stacks, while π–π interactions were only observed in the absence of bromine, indicating a striking influence on the distances between adjacent aromatic moieties. When comparing bis(hydroxymethyl) compound (II) with bis(bromomethyl) compound (III), we found that the strong O—H…O hydrogen bonds in a zigzag arrangement in the first are replaced by C—H…Br interactions in the second without a change in the general packing.  相似文献   

12.
The structures of five compounds consisting of (prop‐2‐en‐1‐yl)bis[(pyridin‐2‐yl)methylidene]amine complexed with copper in both the CuI and CuII oxidation states are presented, namely chlorido{(prop‐2‐en‐1‐yl)bis[(pyridin‐2‐yl)methylidene]amine‐κ3N,N′,N′′}copper(I) 0.18‐hydrate, [CuCl(C15H17N3)]·0.18H2O, (1), catena‐poly[[copper(I)‐μ2‐(prop‐2‐en‐1‐yl)bis[(pyridin‐2‐yl)methylidene]amine‐κ5N,N′,N′′:C2,C3] perchlorate acetonitrile monosolvate], {[Cu(C15H17N3)]ClO4·CH3CN}n, (2), dichlorido{(prop‐2‐en‐1‐yl)bis[(pyridin‐2‐yl)methylidene]amine‐κ3N,N′,N′′}copper(II) dichloromethane monosolvate, [CuCl2(C15H17N3)]·CH2Cl2, (3), chlorido{(prop‐2‐en‐1‐yl)bis[(pyridin‐2‐yl)methylidene]amine‐κ3N,N′,N′′}copper(II) perchlorate, [CuCl(C15H17N3)]ClO4, (4), and di‐μ‐chlorido‐bis({(prop‐2‐en‐1‐yl)bis[(pyridin‐2‐yl)methylidene]amine‐κ3N,N′,N′′}copper(II)) bis(tetraphenylborate), [Cu2Cl2(C15H17N3)2][(C6H5)4B]2, (5). Systematic variation of the anion from a coordinating chloride to a noncoordinating perchlorate for two CuI complexes results in either a discrete molecular species, as in (1), or a one‐dimensional chain structure, as in (2). In complex (1), there are two crystallographically independent molecules in the asymmetric unit. Complex (2) consists of the CuI atom coordinated by the amine and pyridyl N atoms of one ligand and by the vinyl moiety of another unit related by the crystallographic screw axis, yielding a one‐dimensional chain parallel to the crystallographic b axis. Three complexes with CuII show that varying the anion composition from two chlorides, to a chloride and a perchlorate to a chloride and a tetraphenylborate results in discrete molecular species, as in (3) and (4), or a bridged bis‐μ‐chlorido complex, as in (5). Complex (3) shows two strongly bound Cl atoms, while complex (4) has one strongly bound Cl atom and a weaker coordination by one perchlorate O atom. The large noncoordinating tetraphenylborate anion in complex (5) results in the core‐bridged Cu2Cl2 moiety.  相似文献   

13.
The synthesis and characterization of two new 1,3,5‐triazines containing 2‐(aminomethyl)‐1H‐benzimidazole hydrochloride as a substituent are reported, namely, 2‐{[(4,6‐dichloro‐1,3,5‐triazin‐2‐yl)amino]methyl}‐1H‐benzimidazol‐3‐ium chloride, C11H9Cl2N6+·Cl? ( 1 ), and bis(2,2′‐{[(6‐chloro‐1,3,5‐triazine‐2,4‐diyl)bis(azanediyl)]bis(methylene)}bis(1H‐benzimidazol‐3‐ium)) tetrachloride heptahydrate, 2C19H18ClN92+·4Cl?·7H2O ( 2 ). Both salts were characterized using single‐crystal X‐ray diffraction analysis and IR spectroscopy. Moreover, the NMR (1H and 13C) spectra of 1 were obtained. Salts 1 and 2 have triclinic symmetry (space group P) and their supramolecular structures are stabilized by hydrogen bonding and offset π–π interactions. In hydrated salt 2 , the noncovalent interactions yield pseudo‐nanotubes filled with chloride anions and water molecules, which were modelled in the refinement with substitutional and positional disorder.  相似文献   

14.
(1RS,2SR,3RS,4SR,5RS)‐2,4‐Dibenzoyl‐1,3,5‐triphenylcyclohexan‐1‐ol or (4‐hydroxy‐2,4,6‐triphenylcyclohexane‐1,3‐diyl)bis(phenylmethanone), C38H32O3, (1), is formed as a by‐product in the NaOH‐catalyzed synthesis of 1,3,5‐triphenylpentane‐1,5‐dione from acetophenone and benzaldehyde. Single crystals of the chloroform hemisolvate, C38H32O3·0.5CHCl3, were grown from chloroform. The structure has triclinic (P) symmetry. One diastereomer [as a pair of (1RS,2SR,3RS,4SR,5RS)‐enantiomers] of (1) has been found in the crystal structure and confirmed by NMR studies. The dichoromethane hemisolvate has been reported previously [Zhang et al. (2007). Acta Cryst. E 63 , o4652]. (1RS,2SR,3RS,4SR,5RS)‐2,4‐Dibenzoyl‐3,5‐bis(2‐methoxyphenyl)‐1‐phenylcyclohexan‐1‐ol or [4‐hydroxy‐2,6‐bis(2‐methoxyphenyl)‐4‐phenylcyclohexane‐1,3‐diyl]bis(phenylmethanone), C40H36O5, (2), is also formed as a by‐product, under the same conditions, from acetophenone and 2‐methoxybenzaldehyde. Crystals of (2) have been grown from chloroform. The structure has orthorhombic (Pca21) symmetry. A diastereomer of (2) possesses the same configuration as (1). In both structures, the cyclohexane ring adopts a chair conformation with all bulky groups (benzoyl, phenyl and 2‐methoxyphenyl) in equatorial positions. The molecules of (1) and (2) both display one intramolecular O—H...O hydrogen bond.  相似文献   

15.
Lamotrigine, an antiepileptic drug, has been complexed with three aromatic carboxylic acids. All three compounds crystallize with the inclusion of N,N‐dimethylformamide (DMF) solvent, viz. lamotriginium [3,5‐diamino‐6‐(2,3‐dichlorophenyl)‐1,2,4‐triazin‐2‐ium] 4‐iodobenzoate N,N‐dimethylformamide monosolvate, C9H8Cl2N5+·C7H4IO2·C3H7NO, (I), lamotriginium 4‐methylbenzoate N,N‐dimethylformamide monosolvate, C9H7Cl2N5+·C8H8O2·C3H7NO, (II), and lamotriginium 3,5‐dinitro‐2‐hydroxybenzoate N,N‐dimethylformamide monosolvate, C9H8Cl2N5+·C7H3N2O7·C3H7NO, (III). In all three structures, proton transfer takes place from the acid to the lamotrigine molecule. However, in (I) and (II), the acidic H atom is disordered over two sites and there is only partial transfer of the H atom from O to N. In (III), the corresponding H atom is ordered and complete proton transfer has occurred. Lamotrigine–lamotrigine, lamotrigine–acid and lamotrigine–solvent interactions are observed in all three structures and they thereby exhibit isostructurality. The DMF solvent extends the lamotrigine–lamotrigine dimers into a pseudo‐quadruple hydrogen‐bonding motif.  相似文献   

16.
As an important class of heterocyclic compounds, 1,3,4‐thiadiazoles have a broad range of potential applications in medicine, agriculture and materials chemistry, and were found to be excellent precursors for the crystal engineering of organometallic materials. The coordinating behaviour of allyl derivatives of 1,3,4‐thiadiazoles with respect to transition metal ions has been little studied. Five new crystalline copper(I) π‐complexes have been obtained by means of an alternating current electrochemical technique and have been characterized by single‐crystal X‐ray diffraction and IR spectroscopy. The compounds are bis[μ‐5‐methyl‐N‐(prop‐2‐en‐1‐yl)‐1,3,4‐thiadiazol‐2‐amine]bis[nitratocopper(I)], [Cu2(NO3)2(C6H9N3S)2], (1), bis[μ‐5‐methyl‐N‐(prop‐2‐en‐1‐yl)‐1,3,4‐thiadiazol‐2‐amine]bis[(tetrafluoroborato)copper(I)], [Cu2(BF4)2(C6H9N3S)2], (2), μ‐aqua‐bis{μ‐5‐[(prop‐2‐en‐1‐yl)sulfanyl]‐1,3,4‐thiadiazol‐2‐amine}bis[nitratocopper(I)], [Cu2(NO3)2(C5H7N3S2)2(H2O)], (3), μ‐aqua‐(hexafluorosilicato)bis{μ‐5‐[(prop‐2‐en‐1‐yl)sulfanyl]‐1,3,4‐thiadiazol‐2‐amine}dicopper(I)–acetonitrile–water (2/1/4), [Cu2(SiF6)(C5H7N3S2)2(H2O)]·0.5CH3CN·2H2O, (4), and μ‐benzenesulfonato‐bis{μ‐5‐[(prop‐2‐en‐1‐yl)sulfanyl]‐1,3,4‐thiadiazol‐2‐amine}dicopper(I) benzenesulfonate–methanol–water (1/1/1), [Cu2(C6H5O3S)(C5H7N3S2)2](C6H5O3S)·CH3OH·H2O, (5). The structure of the ligand 5‐methyl‐N‐(prop‐2‐en‐1‐yl)‐1,3,4‐thiadiazol‐2‐amine (Mepeta ), C6H9N3S, was also structurally characterized. Both Mepeta and 5‐[(prop‐2‐en‐1‐yl)sulfanyl]‐1,3,4‐thiadiazol‐2‐amine (Pesta ) (denoted L ) reveal a strong tendency to form dimeric {Cu2L 2}2+ fragments, being attached to the metal atom in a chelating–bridging mode via two thiadiazole N atoms and an allylic C=C bond. Flexibility of the {Cu2(Pesta )2}2+ unit allows the CuI atom site to be split into two positions with different metal‐coordination environments, thus enabling the competitive participation of different molecules in bonding to the metal centre. The Pesta ligand in (4) allows the CuI atom to vary between water O‐atom and hexafluorosilicate F‐atom coordination, resulting in the rare case of a direct CuI…FSiF52− interaction. Extensive three‐dimensional hydrogen‐bonding patterns are formed in the reported crystal structures. Complex (5) should be considered as the first known example of a CuI(C6H5SO3) coordination compound. To determine the hydrogen‐bond interactions in the structures of (1) and (2), a Hirshfeld surface analysis has been performed.  相似文献   

17.
Erlotinib [systematic name: N‐(3‐ethynylphenyl)‐6,7‐bis(2‐methoxyethoxy)quinazolin‐4‐amine], a small‐molecule epidermal growth factor receptor inhibitor, useful for the treatment of non‐small‐cell lung cancer, has been crystallized as erlotinib monohydrate, C22H23N3O4·H2O, (I), the erlotinib hemioxalate salt [systematic name: 4‐amino‐N‐(3‐ethynylphenyl)‐6,7‐bis(2‐methoxyethoxy)quinazolin‐1‐ium hemioxalate], C22H24N3O4+·0.5C2O42−, (II), and the cocrystal erlotinib fumaric acid hemisolvate dihydrate, C22H23N3O4·0.5C4H4O4·2H2O, (III). In (II) and (III), the oxalate anion and the fumaric acid molecule are located across inversion centres. The water molecules in (I) and (III) play an active role in hydrogen‐bonding interactions which lead to the formation of tetrameric and hexameric hydrogen‐bonded networks, while in (II) the cations and anions form a tetrameric hydrogen‐bonded network in the crystal packing. The title multicomponent crystals of erlotinib have been elucidated to study the assembly of molecules through intermolecular interactions, such as hydrogen bonds and aromatic π–π stacking.  相似文献   

18.
Reaction of a mixture of AgOAc, Lawesson's reagent [2,4‐bis(4‐methoxyphenyl)‐1,3‐dithiadiphosphetane‐2,4‐disulfide] and 1,3‐bis(diphenylphosphanyl)propane (dppp) under ultrasonic treatment gave the title compound, {[Ag(C9H12O2PS2)(C27H26P2)]·CHCl3}n, a novel one‐dimensional chain based on the in situ‐generated bipodal ligand [ArP(OEt)S2] (Ar = 4‐methoxyphenyl). The compound consists of bidentate bridging 1,3‐bis(diphenylphosphanyl)propane (dppp) and in situ‐generated bidentate chelating [ArP(OEt)S2] ligands. The dppp ligand links the [Ag{ArP(OEt)S2}] subunit to form an achiral one‐dimensional infinite chain. These achiral chains are packed into chiral crystals by virtue of van der Waals interactions. No π–π interactions are observed in the crystal structure.  相似文献   

19.
The title compounds are proton‐transfer compounds of cytosine with nicotinic acid [systematic name: 4‐amino‐2‐oxo‐2,3‐dihydropyrimidin‐1‐ium nicotinate monohydrate (cytosinium nicotinate hydrate), C4H6N3O+·C6H4NO2·H2O, (I)] and isonicotinic acid [systematic name: 4‐amino‐2‐oxo‐2,3‐dihydropyrimidin‐1‐ium isonicotinate–4‐aminopyrimidin‐2(1H)‐one–water (1/1/2) (cytosinium isonicotinate cytosine dihydrate), C4H6N3O+·C6H4NO2·C4H5N3O·2H2O, (II)]. In (I), the cation and anion are interlinked by N—H...O hydrogen bonding to form a one‐dimensional tape. These tapes are linked through water molecules to form discrete double sheets. In (II), the cytosinium–cytosine base pairs are connected by triple hydrogen bonds, leading to one‐dimensional polymeric ribbons. These ribbons are further interconnected via nicotinate–water and water–water hydrogen bonding, resulting in an overall three‐dimensional network.  相似文献   

20.
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   

设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号