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1.
Vinicius Oliveira Araujo Brbara Tirloni Lívia Streit Vnia Denise Schwade 《Acta Crystallographica. Section C, Structural Chemistry》2019,75(1):1-7
Semicarbazones can exist in two tautomeric forms. In the solid state, they are found in the keto form. This work presents the synthesis, structures and spectroscopic characterization (IR and NMR spectroscopy) of four such compounds, namely the neutral molecule 4‐phenyl‐1‐[phenyl(pyridin‐2‐yl)methylidene]semicarbazide, C19H16N4O, (I), abbreviated as HBzPyS, and three different hydrated salts, namely the chloride dihydrate, C19H17N4O+·Cl?·2H2O, (II), the nitrate dihydrate, C19H17N4O+·NO3?·2H2O, (III), and the thiocyanate 2.5‐hydrate, C19H17N4O+·SCN?·2.5H2O, (IV), of 2‐[phenyl({[(phenylcarbamoyl)amino]imino})methyl]pyridinium, abbreviated as [H2BzPyS]+·X?·nH2O, with X = Cl? and n = 2 for (II), X = NO3? and n = 2 for (III), and X = SCN? and n = 2.5 for (IV), showing the influence of the anionic form in the intermolecular interactions. Water molecules and counter‐ions (chloride or nitrate) are involved in the formation of a two‐dimensional arrangement by the establishment of hydrogen bonds with the N—H groups of the cation, stabilizing the E isomers in the solid state. The neutral HBzPyS molecule crystallized as the E isomer due to the existence of weak π–π interactions between pairs of molecules. The calculated IR spectrum of the hydrated [H2BzPyS]+ cation is in good agreement with the experimental results. 相似文献
2.
Zbigniew Ciunik Agata Biaoska 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(9):o537-o539
In strychninium 4‐chlorobenzoate, C21H23N2O2+·C7H4ClO2−, (I), and strychninium 4‐nitrobenzoate, C21H23N2O2+·C7H4NO4−, (II), the strychninium cations form pillars stabilized by C—H⋯O and C—H⋯π hydrogen bonds. Channels between the pillars are occupied by anions linked to one another by C—H⋯π hydrogen bonds. The cations and anions are linked by ionic N—H+⋯O− and C—H⋯X hydrogen bonds, where X = O, π and Cl in (I), and O and π in (II). 相似文献
3.
Jing Zhang Xueliang Hou Weifeng Bu Lixin Wu Ling Ye Guangdi Yang Yuguo Fan 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(11):o663-o664
The title compound (systematic name: 4,4′‐ethylenedipyridinium dimaleate), C12H12N22+·2C4H3O4?, is a 1:2 adduct of 1,2‐bis(4‐pyridyl)ethylene (BPE) and maleic acid (MA). The interaction between the two components in the molecular complex is due to intermolecular hydrogen bonding via an N+—H?O? hydrogen bond. 相似文献
4.
Anwar Usman Suchada Chantrapromma Hoong‐Kun Fun Bo‐Long Poh Chatchanok Karalai 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):o136-o138
In the title 1/2/2 adduct, C4H12N22+·2C6H3N2O5?·2H2O, the dication lies on a crystallographic inversion centre and the asymmetric unit also has one anion and one water molecule in general positions. The 2,4‐dinitrophenolate anions and the water molecules are linked by two O—H?O and two C—H?O hydrogen bonds to form molecular ribbons, which extend along the b direction. The piperazine dication acts as a donor for bifurcated N—H?O hydrogen bonds with the phenolate O atom and with the O atom of the o‐nitro group. Six symmetry‐related molecular ribbons are linked to a piperazine dication by N—H?O and C—H?O hydrogen bonds. 相似文献
5.
Xiang‐Gao Meng Yi‐Long Xiao Zi‐Liang Wang Chang‐Lin Liu 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(2):o53-o57
The two title proton‐transfer compounds, 5‐methylimidazolium 3‐carboxy‐4‐hydroxybenzenesulfonate, C4H7N2+·C7H5O6S−, (I), and bis(5‐methylimidazolium) 3‐carboxylato‐4‐hydroxybenzenesulfonate, 2C4H7N2+·C7H5O6S2−, (II), are each organized into a three‐dimensional network by a combination of X—H...O (X = O, N or C) hydrogen bonds, and π–π and C—H...π interactions. 相似文献
6.
Colin J. Burchell George Ferguson Alan J. Lough Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(9):1126-1128
The 1:1 adduct of 1,4‐diazabicyclo[2.2.2]octane and 5‐hydroxyisophthalic acid is a salt, [H(C6H12N2)]+·[HOC6H3(COOH)COO]? or C6H13N2+·C8H5O5?. The ions are linked by three types of hydrogen bond, i.e. N—H?O, O—H?O and O—H?N, into continuous two‐dimensional (4,4) nets built from a single type of R(58) ring. Six independent sheets of this type make up the structure and these are interwoven in sets of three. 相似文献
7.
Xiang‐Gao Meng Chun‐Shan Zhou Li Wang Chang‐Lin Liu 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(11):o667-o670
5‐Sulfosalicylic acid (5‐SSA) and 3‐aminopyridine (3‐APy) crystallize in the same solvent system, resulting in two kinds of 1:1 proton‐transfer organic adduct, namely 3‐aminopyridinium 3‐carboxy‐4‐hydroxybenzenesulfonate monohydrate, C5H7N2+·C7H5O6S−·H2O or 3‐APy·5‐SSA·H2O, (I), and the anhydrous adduct, C5H7N2+·C7H5O6S− or 3‐APy·5‐SSA, (II). Both compounds have extensively hydrogen‐bonded three‐dimensional layered polymer structures, with interlayer homo‐ and heterogeneous π–π interactions in (I) and (II), respectively. 相似文献
8.
Hiroyuki Ishida Setsuo Kashino 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):476-479
2,5‐Dichloro‐3,6‐dihydroxy‐1,4‐benzoquinone (chloranilic acid) forms X—H?Y (X, Y = N or O) and C—H?Cl hydrogen bonds with pyrazole and imidazole to afford bis(pyrazolium) dichloroanilate and bis(imidazolium) dichloroanilate, (I) and (II), both 2C3H5N2+·C6Cl2O42?, and imidazolium chloroanilate acetonitrile solvate, C3H5N2+·C6HCl2O4?·C2H3N, (III). Their crystal structures demonstrate three novel supramolecular architectures based on supramolecular synthons to build a ladder, (I), a two‐dimensional network, (II), and a flat ribbon, (III). 相似文献
9.
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
10.
Rafael Cuesta Paloma Arranz‐Mascars John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(8):918-921
In the title compound, [Na(C5H5N4O3)]·2H2O, each Na cation is linked to three C5H4N4O3? anions and two water molecules, forming approximately octahedral NaNO5 units; the cations and the anions form molecular ladders, and each ladder is linked to four neighbouring ladders by O—H?O and O—H?N hydrogen bonds. 相似文献
11.
smund Kaupang Carl Henrik Grbitz Tore Bonge‐Hansen 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(7):778-780
The organic acid–base complex 1,1,3,3‐tetramethylguanidinium 4‐methylbenzenesulfonate, C5H14N3+·C7H7O3S−, was obtained from the corresponding 1,1,3,3‐tetramethylguanidinium 4‐methylbenzenesulfinate complex, C5H14N3+·C7H7O2S−, by solid‐state oxidation in air. Comparison of the two crystal structures reveals similar packing arrangements in the monoclinic space group P21/c, with centrosymmetric 2:2 tetramers being connected by four strong N—H...O=S hydrogen bonds between the imine N atoms of two 1,1,3,3‐tetramethylguanidinium bases and the O atoms of two acid molecules. 相似文献
12.
Andrzej Okuniewski Damian Rosiak Jarosaw Chojnacki 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(5):468-475
By the reaction of urea or thiourea, acetylacetone and hydrogen halide (HF, HBr or HI), we have obtained seven new 4,6‐dimethyl‐2‐pyrimido(thio)nium salts, which were characterized by single‐crystal X‐ray diffraction, namely, 4,6‐dimethyl‐2‐oxo‐2,3‐dihydropyrimidin‐1‐ium bifluoride, C6H9N2O+·HF2? or (dmpH)F2H, 4,6‐dimethyl‐2‐oxo‐2,3‐dihydropyrimidin‐1‐ium bromide, C6H9N2O+·Br? or (dmpH)Br, 4,6‐dimethyl‐2‐oxo‐2,3‐dihydropyrimidin‐1‐ium iodide, C6H9N2O+·I? or (dmpH)I, 4,6‐dimethyl‐2‐oxo‐2,3‐dihydropyrimidin‐1‐ium iodide–urea (1/1), C6H9N2O+·I?·CH4N2O or (dmpH)I·ur, 4,6‐dimethyl‐2‐sulfanylidene‐2,3‐dihydropyrimidin‐1‐ium bifluoride–thiourea (1/1), C6H9N2S+·HF2?·CH4N2S or (dmptH)F2H·tu, 4,6‐dimethyl‐2‐sulfanylidene‐2,3‐dihydropyrimidin‐1‐ium bromide, C6H9N2S+·Br? or (dmptH)Br, and 4,6‐dimethyl‐2‐sulfanylidene‐2,3‐dihydropyrimidin‐1‐ium iodide, C6H9N2S+·I? or (dmptH)I. Three HCl derivatives were described previously in the literature, namely, 4,6‐dimethyl‐2‐oxo‐2,3‐dihydropyrimidin‐1‐ium chloride, (dmpH)Cl, 4,6‐dimethyl‐2‐sulfanylidene‐2,3‐dihydropyrimidin‐1‐ium chloride monohydrate, (dmptH)Cl·H2O, and 4,6‐dimethyl‐2‐sulfanylidene‐2,3‐dihydropyrimidin‐1‐ium chloride–thiourea (1/1), (dmptH)Cl·tu. Structural analysis shows that in 9 out of 10 of these compounds, the ions form one‐dimensional chains or ribbons stabilized by hydrogen bonds. Only in one compound are parallel planes present. In all the structures, there are charge‐assisted N+—H…X? hydrogen bonds, as well as weaker CAr+—H…X? and π+…X? interactions. The structures can be divided into five types according to their hydrogen‐bond patterns. All the compounds undergo thermal decomposition at relatively high temperatures (150–300 °C) without melting. Four oxopyrimidinium salts containing a π+…X?…π+ sandwich‐like structural motif exhibit luminescent properties. 相似文献
13.
Choudhury M. Zakaria George Ferguson Alan J. Lough Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):o1-o5
In the adduct 1,2‐bis(4‐pyridyl)ethane–1,1,1‐tris(4‐hydroxyphenyl)ethane (1/2), C12H12N2·2C20H18O3, the bipyridyl component lies across an inversion centre in P. The tris‐phenol molecules [systematic name: 4,4′,4′′‐(ethane‐1,1,1‐triyl)triphenol] are linked by O—H?O hydrogen bonds to form sheets built from R(38) rings, and symmetry‐related pairs of sheets are linked by the bipyridyl molecules via O—H?N hydrogen bonds to form open bilayers. Each bilayer is interwoven with two adjacent bilayers, forming a continuous three‐dimensional structure. In the adduct 1,2‐bis(4‐pyridyl)ethene–1,1,1‐tris(4‐hydroxyphenyl)ethane–methanol (1/1/1), C12H10N2·C20H18O3·CH4O, the molecules are linked by O—H?O and O—H?N hydrogen bonds into three interwoven three‐dimensional frameworks, generated by single spiral chains along [010] and [001] and a triple‐helical spiral along [100]. 相似文献
14.
Manfredo Hörner Prof. Dr. Aline Joana Rolina Wohlmuth Alves dos Santos 《无机化学与普通化学杂志》2007,633(7):971-973
3‐(4‐carboxyphenyl)‐1‐methyltriazene N‐oxide reacts with KOH in methanol/pyridine to give {K[O2C‐C6H4‐N(H)NN(CH3)O]·4H2O}n, Potassium‐3‐(4‐carboxylatophenyl)‐1‐methyltriazene N‐oxide). The terminal carboxylato group of the anion does not interact with the cation. In the crystal lattice of {K(C8H8N3O3)·4H2O}n each three of the four water molecules interact with two potassium cations, every K+ ion being the centre of six bridging K···O interactions. Potassium cations interact further with the terminal N‐oxigen atom of single [C8H8N3O3]? anions achieving two parallel {C8H8N3O3?K+}n chains, which are linked through water molecules. The resulting polymeric, one‐dimensional chain, is operated by a screw axis 21 parallel to the crystallographic direction [010], along and equidistant to the K+ centres. The coordination of the K+ centres involves a distortion of the boat conformation of elementary sulfur (S8) with the ideal C2v symmetry. 相似文献
15.
Graham Smith Urs D. Wermuth Jonathan M. White 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(7):o464-o468
In the crystal structures of the proton‐transfer compounds of strychnine with 3,5‐dinitrosalicylic acid, namely strychninium 3,5‐dinitrosalicylate, C21H23N2O2+·C7H3N2O7−, (I), and 5‐nitrosalicylic acid, namely strychninium–5‐nitrosalicylate–5‐nitrosalicylic acid (1/1/2), C21H23N2O2+·C7H4NO5−·2C7H5NO5, (II), protonation of one of the N atoms of the strychnine molecule occurs and this group is subsequently involved in intermolecular hydrogen‐bonding interactions. In (I), this is four‐centred, the primary being with an adjacent strychninium carbonyl O‐atom acceptor in a side‐to‐side interaction giving linear chains. Other interactions are with the phenolate and nitro O‐atom acceptors of the anionic species, resulting in a one‐dimensional polymer structure. In (II), the N+—H interaction is three‐centred, the hydrogen bonding involving carboxyl O‐atom acceptors of the anion and both acid adduct species, giving unique discrete hetero‐tetramer units. The structure of (II) also features π‐bonding interactions between the two acid adduct molecules. 相似文献
16.
Balasubramanian Sridhar Krishnan Ravikumar 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(10):o566-o569
In cytosinium succinate (systematic name: 4‐amino‐2‐oxo‐2,3‐dihydropyrimidin‐1‐ium 3‐carboxypropanoate), C4H6N3O+·C4H5O4−, (I), the cytosinium cation forms one‐dimensional self‐assembling patterns by intermolecular N—H...O hydrogen bonding, while in cytosinium 4‐nitrobenzoate cytosine monohydrate [systematic name: 4‐amino‐2‐oxo‐2,3‐dihydropyrimidin‐1‐ium 4‐nitrobenzoate 4‐aminopyrimidin‐2(1H)‐one solvate monohydrate], C4H6N3O+·C7H4NO4−·C4H5N3O·H2O, (II), the cytosinium–cytosine base pair, held together by triple hydrogen bonds, leads to one‐dimensional polymeric ribbons via double N—H...O hydrogen bonds. This study illustrates clearly the different alignment of cytosine molecules in the crystal packing and their ability to form supramolecular hydrogen‐bonded networks with the anions. 相似文献
17.
Sophia Lipstman Israel Goldberg 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(1):o3-o7
The title free base porphyrin compound forms hydrogen‐bonded adducts with N,N‐dimethylformamide, C44H30N4O4·4C3H7NO, (I), a mixture of N,N‐dimethylformamide and water, C44H30N4O4·4C3H7NO·H2O, (II), and a mixture of N,N‐dimethylacetamide and water, C44H30N4O4·6C3H7NO·2H2O, (III). Total solvation of the four hydroxy functions of the porphyrin molecules characterizes all three compounds, thus preventing its supramolecular association into extended network architectures. In (I), the asymmetric unit consist of two five‐component adduct species, while in (III), the nine‐component entities reside on centres of inversion. This report provides the first structural characterizations of the free base tetra(hydroxyphenyl)porphyrin. It also demonstrates that the presence of strong Lewis bases, such as dimethylformamide or dimethylacetamide, in the crystallization mixture prevents direct supramolecular networking of the porphyrin ligands via O—H...O—H hydrogen bonds, due to their competing O—H...N(base) interaction with the hydroxy functions. The crystal packing of compounds (I)–(III) resembles that of other hydrogen‐bonding‐assisted tetraarylporphyrin clathrates. 相似文献
18.
Ming‐Lin Guo 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):o690-o692
The title adduct, C5H14N22+·C8H3NO62−·C8H5NO6·H2O, crystallizes in the monoclinic space group P21. All O atoms of the 4‐nitrophthalate anions and neutral 4‐nitrophthalic acid molecules are involved in hydrogen bonding with the piperazine dication and the water molecule of crystallization. 相似文献
19.
Thomas Steiner 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):775-776
In the title compound, C3H4N3+·C7H7O3S?, the activated C—H group of the cation forms a short but bent C—H?O hydrogen bond with a sulfonate O atom of the anion; C?O = 3.075 (5) Å and C—H?O = 130°. 相似文献
20.
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