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1.
Maya Tutughamiarso Ernst Egert 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(11):o439-o445
In order to investigate the relative stability of N—H...O and N—H...S hydrogen bonds, we cocrystallized the antithyroid drug 6‐propyl‐2‐thiouracil with two complementary heterocycles. In the cocrystal pyrimidin‐2‐amine–6‐propyl‐2‐thiouracil (1/2), C4H5N3·2C7H10N2OS, (I), the `base pair' is connected by one N—H...S and one N—H...N hydrogen bond. Homodimers of 6‐propyl‐2‐thiouracil linked by two N—H...S hydrogen bonds are observed in the cocrystal N‐(6‐acetamidopyridin‐2‐yl)acetamide–6‐propyl‐2‐thiouracil (1/2), C9H11N3O2·2C7H10N2OS, (II). The crystal structure of 6‐propyl‐2‐thiouracil itself, C7H10N2OS, (III), is stabilized by pairwise N—H...O and N—H...S hydrogen bonds. In all three structures, N—H...S hydrogen bonds occur only within R22(8) patterns, whereas N—H...O hydrogen bonds tend to connect the homo‐ and heterodimers into extended networks. In agreement with related structures, the hydrogen‐bonding capability of C=O and C=S groups seems to be comparable. 相似文献
2.
Wilhelm Maximilian Hützler Michael Bolte 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(1):93-100
In order to study the preferred hydrogen‐bonding pattern of 6‐amino‐2‐thiouracil, C4H5N3OS, (I), crystallization experiments yielded five different pseudopolymorphs of (I), namely the dimethylformamide disolvate, C4H5N3OS·2C3H7NO, (Ia), the dimethylacetamide monosolvate, C4H5N3OS·C4H9NO, (Ib), the dimethylacetamide sesquisolvate, C4H5N3OS·1.5C4H9NO, (Ic), and two different 1‐methylpyrrolidin‐2‐one sesquisolvates, C4H5N3OS·1.5C5H9NO, (Id) and (Ie). All structures contain R21(6) N—H...O hydrogen‐bond motifs. In the latter four structures, additional R22(8) N—H...O hydrogen‐bond motifs are present stabilizing homodimers of (I). No type of hydrogen bond other than N—H...O is observed. According to a search of the Cambridge Structural Database, most 2‐thiouracil derivatives form homodimers stabilized by an R22(8) hydrogen‐bonding pattern, with (i) only N—H...O, (ii) only N—H...S or (iii) alternating pairs of N—H...O and N—H...S hydrogen bonds. 相似文献
3.
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
4.
Dominik Cin
i Branko Kaitner 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(2):o101-o104
In the title compounds, C7H8NO2+·Br−, (I), and C7H8NO2+·I−, (II), the asymmetric unit contains a discrete 3‐carboxyanilinium cation, with a protonated amine group, and a halide anion. The compounds are not isostructural, and the crystal structures of (I) and (II) are characterized by different two‐dimensional hydrogen‐bonded networks. The ions in (I) are connected into ladder‐like ribbons via N—H...Br hydrogen bonds, while classic cyclic O—H...O hydrogen bonds between adjacent carboxylic acid functions link adjacent ribbons to give three characteristic graph‐set motifs, viz. C21(4), R42(8) and R22(8). The ions in (II) are connected via N—H...I, N—H...O and O—H...I hydrogen bonds, also with three characteristic graph‐set motifs, viz. C(7), C21(4) and R42(18), but an O—H...O interaction is not present. 相似文献
5.
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
6.
Alexander Briceo Reinaldo Atencio Raquel Gil Alejandra Nobrega 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(8):o441-o444
The structure of trans‐3‐(3‐pyridyl)acrylic acid, C8H7NO2, (I), possesses a two‐dimensional hydrogen‐bonded array of supramolecular ribbons assembled via heterodimeric synthons between the pyridine and carboxyl groups. This compound is photoreactive in the solid state as a result of close contacts between the double bonds of neighbouring molecules [3.821 (1) Å] along the a axis. The crystal structure of the photoproduct, rctt‐3,3′‐(3,4‐dicarboxycyclobutane‐1,2‐diyl)dipyridinium dichloride, C16H16N2O42+·2Cl−, (II), consists of a three‐dimensional hydrogen‐bonded network built from crosslinking of helical chains integrated by self‐assembly of dipyridinium cations and Cl− anions via different O—H...Cl, C—H...Cl and N+—H...Cl hydrogen‐bond interactions. 相似文献
7.
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
8.
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
9.
Gerzon E. Delgado Asilo J. Mora Jorge Uzctegui Ali Bahsas Alexander Briceo 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(8):o448-o450
The crystal structure of the title compound, C10H10N2O2·H2O, also known as l ‐5‐benzylhydantoin monohydrate, is described in terms of two‐dimensional supramolecular arrays built up from infinite chains assembled via N—H...O and O—H...O hydrogen bonds among the organic molecules and solvent water molecules, with graph‐set R33(10)C(5)C22(6). The hydrogen‐bond network is reinforced by stacking of the layers through C—H...π interactions. 相似文献
10.
Jan Janczak Genivaldo Júlio Perptuo 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(2):o91-o94
Crystals of the title compound, 2C3H7N6+·C10H6O6S22−·C3H6N6·5H2O, are built up of neutral 2,4,6‐triamino‐1,3,5‐triazine (melamine), singly protonated melaminium cations, naphthalene‐1,5‐disulfonate dianions and water molecules. Two independent anions lie across centres of inversion in the space group P. The melamine molecules are connected by N—H...N hydrogen bonds into two different one‐dimensional polymers almost parallel to the (010) plane, forming a stacking structure along the b axis. The centrosymmetric naphthalene‐1,5‐disulfonate anions interact with water molecules via O—H...O hydrogen bonds, forming layers parallel to the (001) plane. The cations and anions are connected by N—H...O and O—H...N hydrogen bonds to form a three‐dimensional supramolecular framework. 相似文献
11.
Allen Mambanda Deogratius Jaganyi Orde Q. Munro 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(11):o676-o680
In N,N,N′,N′‐tetrakis(2‐pyridylmethyl)propane‐1,3‐diamine, C27H30N6, (I), and N,N,N′,N′‐tetrakis(2‐pyridylmethyl)butane‐1,4‐diamine, C28H32N6, (II), the twofold rotational symmetry of (I) favours the formation of a one‐dimensional hydrogen‐bonded polymer with two columns of C—H...N hydrogen bonds, while the inversion symmetry of (II) allows the formation of a one‐dimensional hydrogen‐bonded polymer stabilized by four columns of C—H...N hydrogen bonds. The possible role played by the chain length of the linking alkanediamine in determining the type of supramolecular architecture in this series of compounds is discussed. 相似文献
12.
Luis E. Seijas Gerzon E. Delgado Asilo J. Mora Ali Bahsas Alexander Briceo 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(5):o303-o305
In the title compound, also known as N‐carbamoyl‐l ‐proline, C6H10N2O3, the pyrrolidine ring adopts a half‐chair conformation, whereas the carboxyl group and the mean plane of the ureide group form an angle of 80.1 (2)°. Molecules are joined by N—H...O and O—H...O hydrogen bonds into cyclic structures with graph‐set R22(8), forming chains in the b‐axis direction that are further connected via N—H...O hydrogen bonds into a three‐dimensional network. 相似文献
13.
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
14.
Mirta Rub
i Ivica ?ilovi Marina Cindri Dubravka Matkovi‐alogovi 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(10):o570-o573
The molecular structures of two salicylaldehyde thiosemicarbazone derivatives, namely salicylaldehyde 4‐phenylthiosemicarbazone, C14H13N3OS, (I), and 4‐methoxysalicylaldehyde 4‐phenylthiosemicarbazone, C15H15N3O2S, (II), both of potential pharmacological interest, are found in the keto (thione) tautomeric form. The first compound represents a second triclinic polymorph of composition β‐C14H13N3OS. Although both polymorphs crystallize in the same space group (P), the α‐polymorph [Seena, Kurup & Suresh (2008). J. Chem. Crystallogr. 38 , 93–96] differs from the β form in its unit‐cell volume at 293 K. The molecules in the crystal structures of (I) and (II) are linked into centrosymmetric R22(8) dimers by hydrogen bonds of the N—H...S=C type. These dimers are connected through π–π stacking and T‐shaped C—H...π interactions into three‐dimensional networks. 相似文献
15.
Suchada Chantrapromma Anwar Usman Hoong‐Kun Fun Bo‐Long Poh Chatchanok Karalai 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(9):o589-o590
In the title ternary complex, C10H9N2+·C7H3N2O6?·C7H4N2O6, the pyridinium cation adopts the role of the donor in an intermolecular N—H?O hydrogen‐bonding interaction with the carboxylate group of the 3,5‐dinitrobenzoate anion. The molecules of the ternary complex form molecular ribbons perpendicular to the b direction, which are stabilized by one N—H?O, one O—H?O and five C—H?O intermolecular hydrogen bonds. The ribbons are further interconnected by three intermolecular C—H?O hydrogen bonds into a three‐dimensional network. 相似文献
16.
Onur ahin Orhan Büyükgüngr Dursun Ali Kse Hacali Necefoglu 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(11):m510-m512
The title compound, [Cu(C7H5O3)2(C6H6N2O)2(H2O)2], is a two‐dimensional hydrogen‐bonded supramolecular complex. The CuII ion resides on a centre of symmetry and is in an octahedral coordination environment comprising two pyridine N atoms, two carboxylate O atoms and two O atoms from water molecules. Intermolecular N—H...O and O—H...O hydrogen bonds produce R22(4), R22(8) and R22(15) rings which lead to one‐dimensional polymeric chains. An extensive two‐dimensional network of N—H...O and O—H...O hydrogen bonds and C—H...π interactions are responsible for crystal stabilization. 相似文献
17.
Fernando Cuenú Rodrigo Abonía Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(12):o589-o592
The intramolecular dimensions of the title compound, C14H12N2O, provide evidence for a polarized electronic structure. The molecule, which is almost completely planar, contains an intramolecular N—H...O hydrogen bond, and the molecules are linked by a combination of N—H...N, C—H...O and C—H...π(arene) hydrogen bonds to form a three‐dimensional framework structure. 相似文献
18.
Channappa N. Kavitha Hemmige S. Yathirajan Manpreet Kaur Eric C. Hosten Richard Betz Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(8):805-811
The structures of two salts of flunarizine, namely 1‐bis[(4‐fluorophenyl)methyl]‐4‐[(2E)‐3‐phenylprop‐2‐en‐1‐yl]piperazine, C26H26F2N2, are reported. In flunarizinium nicotinate {systematic name: 4‐bis[(4‐fluorophenyl)methyl]‐1‐[(2E)‐3‐phenylprop‐2‐en‐1‐yl]piperazin‐1‐ium pyridine‐3‐carboxylate}, C26H27F2N2+·C6H4NO2−, (I), the two ionic components are linked by a short charge‐assisted N—H...O hydrogen bond. The ion pairs are linked into a three‐dimensional framework structure by three independent C—H...O hydrogen bonds, augmented by C—H...π(arene) hydrogen bonds and an aromatic π–π stacking interaction. In flunarizinediium bis(4‐toluenesulfonate) dihydrate {systematic name: 1‐[bis(4‐fluorophenyl)methyl]‐4‐[(2E)‐3‐phenylprop‐2‐en‐1‐yl]piperazine‐1,4‐diium bis(4‐methylbenzenesulfonate) dihydrate}, C26H28F2N22+·2C7H7O3S−·2H2O, (II), one of the anions is disordered over two sites with occupancies of 0.832 (6) and 0.168 (6). The five independent components are linked into ribbons by two independent N—H...O hydrogen bonds and four independent O—H...O hydrogen bonds, and these ribbons are linked to form a three‐dimensional framework by two independent C—H...O hydrogen bonds, but C—H...π(arene) hydrogen bonds and aromatic π–π stacking interactions are absent from the structure of (II). Comparisons are made with some related structures. 相似文献
19.
Jun Fan Song‐Liang Cai Sheng‐Run Zheng Wei‐Guang Zhang 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(11):m346-m350
The title compounds, trans‐bis(1H‐benzimidazole‐2‐carboxylato‐κ2N3,O)bis(ethanol‐κO)cadmium(II), [Cd(C8H5N2O2)2(C2H6O)2], (I), and trans‐bis(1H‐benzimidazole‐κN3)bis(1H‐benzimidazole‐2‐carboxylato‐κ2N3,O)nickel(II), [Ni(C8H5N2O2)2(C7H6N2)2], (II), are hydrogen‐bonded supramolecular complexes. In (I), the CdII ion is six‐coordinated by two O atoms from two ethanol molecules, and by two O and two N atoms from two bidentate benzimidazole‐2‐carboxylate (HBIC) ligands, giving a distorted octahedral geometry. The combination of O—H...O and N—H...O hydrogen bonds results in two‐dimensional layers parallel to the ab plane. In (II), the six‐coordinated NiII atom, which lies on an inversion centre, shows a similar distorted octahedral geometry to the CdII ion in (I); two benzimidazole molecules occupy the axial sites and the equatorial plane contains two chelating HBIC ligands. Pairs of N—H...O hydrogen bonds between pairs of HBIC anions connect adjacent NiII coordination units to form a one‐dimensional chain parallel to the a axis. Moreover, these one‐dimensional chains are further linked via N—H...O hydrogen bonds between HBIC anions and benzimidazole molecules to generate a three‐dimensional supramolecular framework. The two compounds show quite different supramolecular networks, which may be explained by the fact that different co‐ligands occupy the axial sites in the coordination units. 相似文献
20.
Lidija Andro Pavica Planini Marijana Juri 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(9):o337-o340
The asymmetric unit of the title compound, C10H10N22+·2C2HO4−, consists of one half of a 4,4′‐bipyridinium cation, which has inversion symmetry, and a hydrogen oxalate anion, in which an intramolecular hydrogen bond exists. The cations and anions are connected by O—H...O, N—H...O and C—H...O hydrogen bonds, forming a two‐dimensional network, whereas π–π stacking interactions involving the 4,4′‐bipyridinium cations lead to the formation of a three‐dimensional supramolecular structure. An unusual deca‐atomic ring is formed between two hydrogen oxalate anions, which are linked side‐to‐side via O—H...O hydrogen‐bonding interactions. 相似文献