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1.
Viktor Kettmann Jan Svtlík 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):o419-o421
The reaction between 4‐(4‐methylphenyl)but‐3‐en‐2‐one and aminoguanidine produced an unexpected product of formula C12H15N3O, consisting of a carboxamide moiety joined to a substituted pyrazoline ring at one of the N atoms. The pyrazoline ring adopts a flat‐envelope conformation and the substituted phenyl ring is oriented almost perpendicular to the heterocycle. The carbonyl O atom has partial anionic character as a result of the transfer of π density from the two adjacent sp2 N atoms and is involved in an intermolecular hydrogen bond with the amide group. 相似文献
2.
Viktor Kettmann Jan Svtlík Jií Kubita 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(6):o431-o433
In the title compound, C16H18N6O, an N‐carbonylimidazole derivative of pyrazoline‐1‐carboximidamide, the π‐electron density of the N atom in the 1‐position on the pyrazoline ring is delocalized through the amidine moiety and the adjacent carbonyl group. The imidazole ring, though coplanar with the rest of the molecule, is deconjugated. The pyrazoline ring adopts a flat‐envelope conformation, having the substituted phenyl ring oriented perpendicular to the mean plane of the heterocycle. Both of the two potential hydrogen‐bond donors are involved in intramolecular hydrogen‐bonding interactions. 相似文献
3.
Yavuz Kysal amil Ik Gülay ahin Erhan Palaska 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(9):o542-o544
The structures of N‐ethyl‐3‐(4‐fluorophenyl)‐5‐(4‐methoxyphenyl)‐2‐pyrazoline‐1‐thiocarboxamide, C19H20FN3OS, (I), and 3‐(4‐fluorophenyl)‐N‐methyl‐5‐(4‐methylphenyl)‐2‐pyrazoline‐1‐thiocarboxamide, C18H18FN3S, (II), have similar geometric parameters. The methoxy/methyl‐substituted phenyl groups are almost perpendicular to the pyrazoline (pyraz) ring [interplanar angles of 89.29 (8) and 80.39 (10)° for (I) and (II), respectively], which is coplanar with the fluorophenyl ring [interplanar angles of 5.72 (9) and 10.48 (10)°]. The pyrazoline ring approximates an envelope conformation in both structures, with the two‐coordinate N atom involved in an intramolecular N—H⋯Npyraz interaction. In (I), N—H⋯O and C—H⋯S intermolecular hydrogen bonds are the primary interactions, whereas in (II), there are no intermolecular hydrogen bonds. 相似文献
4.
Muharrem Diner Namk
zdemir Emin Sarpnar Lalehan Kulak Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(12):o722-o724
In the asymmetric unit of the title compound, C10H15N4O2+·H2PO4−, there are two protonated aminoguanidinium cations and two dihydrogenphosphate anions. The positive charge on the protonated amidine group is delocalized over the three C—N bonds in a manner similar to that found in guanidinium salts. The aminoguanidinium cations are found to be the E‐isomer structures. Intramolecular interactions of the N—H⋯N type are observed, leading to the formation of five‐membered rings. Extensive networks of O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds stabilize the three‐dimensional network. In the crystal structure, π–π interactions between the benzene rings, with a distance of 3.778 (2) Å between the ring centroids, also affect the packing of the molecules. 相似文献
5.
Andrzej Domaski Krzysztof Ejsmont Janusz B. Kyzio Jacek Zaleski 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):467-470
Two isomeric trans‐4‐aminoazoxybenzenes, trans‐1‐(4‐aminophenyl)‐2‐phenyldiazene 2‐oxide (α, C12H11N3O) and trans‐2‐(4‐aminophenyl)‐1‐phenyldiazene 2‐oxide (β, C12H11N3O), have been characterized by X‐ray diffraction. The α isomer is almost planar, having torsion angles along the Caryl—N bonds of only 4.9 (2) and 8.0 (2)°. The relatively short Caryl—N bond to the non‐oxidized site of the azoxy group [1.401 (2) Å], together with the significant quinoid deformation of the respective phenyl ring, is evidence of conjugation between the aromatic sextet and the π‐electron system of the azoxy group. The geometry of the β isomer is different. The non‐substituted phenyl ring is twisted with respect to the NNO plane by ca 50°, whereas the substituted ring is almost coplanar with the NNO plane. The non‐oxidized N atom in the β isomer has increased sp3 character, which leads to a decrease in the N—N—C bond angle to 116.8 (2)°, in contrast with 120.9 (1)° for the α isomer. The deformation of the C—C—C angles (1–2°) in the phenyl rings at the substitution positions is evidence of the different character of the oxidized and non‐oxidized N atoms of the azoxy group. In the crystal structures, molecules of both isomers are arranged in chains connected by weak N—H?O (α and β) and N—H?N (β) hydrogen bonds. 相似文献
6.
Orhan Büyükgüngr Mustafa Odabaolu idem Albayrak Peter Lnnecke 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(7):o470-o472
The title complex, 2C5H7N2+·C4H2O42−·C4H4O4, contains cyclic eight‐membered hydrogen‐bonded rings involving 2‐aminopyridinium and fumarate ions. The fumaric acid molecules and fumarate ions lie on inversion centers and are linked into zigzag chains by O—H⋯O hydrogen bonds. The dihedral angle between the pyridinium ring and the hydrogen‐bonded fumarate ion is 7.60 (4)°. The fumarate anion is linked to the pyridinium cations by intermolecular N—H⋯O hydrogen bonds. The heterocycle is fully protonated, thus enabling amine–imine tautomerization. 相似文献
7.
Ivana Jarak Grace Karminski‐Zamola Gordana Pavlovi Zora Popovi 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):o98-o100
The title compound, C10H16N·Cl−·C2H6O, is an important intermediate in the convergent synthesis of amidine‐substituted polycyclic heterocycles, a class of compounds that shows significant anticancer activity. The molecule of (I) is not planar, having a dihedral angle of 25.00 (7)° between the aniline and amidine (–C—NH=C=NH2) groups. The protonation of the amidine molecular fragment is accompanied by delocalized C—N bond distances of 1.320 (2) and 1.317 (2) Å. The cations and chloride anions are involved in a network of hydrogen bonds, resulting in the formation of infinite chains propagating along the b direction. The chains are further grouped within the ab plane, in such a way that the structure is segregated into layers dominated by hydrophobic interactions involving N‐isopropyl residues and layers dominated by N—H⋯Cl [N⋯Cl = 3.275 (2)–3.596 (2) Å], O—H⋯Cl [O⋯Cl = 3.229 (3) Å] and N—H⋯O [N⋯O = 2.965 (3) Å] hydrogen bonds. 相似文献
8.
Jacek Zaleski Zdzisaw Daszkiewicz Janusz B. Kyzio 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):754-757
In the title compounds, C6H8N3O2+·NO3? and C5H6N3O2+·CH3SO3?, respectively, the cations are almost planar; the twist of the nitramino group about the C—N and N—N bonds does not exceed 10°. The deviations from coplanarity are accounted for by intermolecular N—H?O interactions. The coplanarity of the NHNO2 group and the phenyl ring leads to the deformation of the nitramino group. The C—N—N angle and one C—C—N angle at the junction of the phenyl ring and the nitramino group are increased from 120° by ca 6°, whereas the other junction C—C—N angle is decreased by ca 5°. Within the nitro group, the O—N—O angle is increased by ca 5° and one O—N—N angle is decreased by ca 5°, whereas the other O—N—N angle remains almost unchanged. The cations are connected to the anions by relatively strong N—H?O hydrogen bonds [shortest H?O separations 1.77 (2)–1.81 (3) Å] and much weaker C—H?O hydrogen bonds [H?O separations 2.30 (2)–2.63 (3) Å]. 相似文献
9.
Abdurrahman engül Nevzat Karaday 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(8):o539-o541
The title compound, C27H27N5O3·H2O, is built up from pyrazolinone, phenyl and acetophenone oxime moieties. The 2‐phenyl substituent is nearly perpendicular to the pyrazolinone ring, with a dihedral angle of 87.66 (1)°. The acetophenone oxime moieties are twisted out of the pyrazolinone‐ring plane by 47.04 (1)°. The molecules in the crystal pack in an antiparallel fashion and are held together by hydrogen‐bonded water molecules and intermolecular O—H⋯O and O—H⋯N hydrogen bonds. 相似文献
10.
R. Sankaranarayanan D. Velmurugan S. Shanmuga Sundara Raj Hoong‐Kun Fun 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):726-727
In the title compound, C29H30N6O, the naphthyridine moiety is planar with a dihedral angle between the fused rings of 1.9 (1)°. The phenol ring is nearly coplanar, while the diethylaminophenyl substituent is orthogonal to the central naphthyridine ring and the pyrrolidine ring makes an angle of 11.2 (1)° with it. The O atom of the hydroxy substituent is coplanar with the phenyl ring to which it is attached. The molecular structure is stabilized by a C—H?N‐type intramolecular hydrogen bond and the packing is stabilized by intermolecular C—H?π, O—H?N and N—H?O hydrogen bonds. 相似文献
11.
T. Ravishankar K. Chinnakali N. Arumugam P. C. Srinivasan Anwar Usman Hoong‐Kun Fun 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o137-o140
In the title compound, C24H20Br2N2O4S, the indole ring system is planar and the S atom has a distorted tetrahedral configuration. The sulfonyl‐bound phenyl ring is orthogonal to the indole ring system and the conformation of the phenylsulfonyl substituent with respect to the indole moiety is influenced by intramolecular C—H⃛O hydrogen bonds involving the two sulfonyl O atoms. The mean plane through the acetylamido group makes a dihedral angle of 57.0 (1)° with the phenyl ring of the benzyl moiety. In the crystal, glide‐related molecules are linked together by N—H⃛O hydrogen bonds and C—H⃛π interactions to form molecular chains, which extend through the crystal. Inversion‐related chains are interlinked by C—H⃛π interactions to form molecular layers parallel to the bc plane. These layers are interconnected through π–π interactions involving the five‐ and six‐membered rings of the indole moiety. 相似文献
12.
Zhong‐Lin Lu Wen Xiao Zhong‐Ning Chen Xiao‐Yang Gong S. Shanmuga Sundara Raj Ibrahim Abdul Razak Hoong‐Kun Fun 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):1017-1018
The title compound, C18H12N4O·H2O, adopts the keto tautomeric form and the azomethine C=N double bond is in the E configuration. The dihedral angle between the planes of the diazafluorene moiety and the phenyl ring is 11.3 (1)°. In the solid state, the molecules form infinite chain‐like structures via O—H?N hydrogen bonds involving the water molecules and diazafluorene moieties. 相似文献
13.
Madhukar Hemamalini Packianathan Thomas Muthiah Gabriele Bocelli Andrea Cantoni 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(4):o284-o286
In the title compound, C10H9N2+·C9H5INO4S−·2H2O, the 4,4′‐bipyridine molecule is protonated at one of the pyridine N atoms. These moieties self‐assemble into a supramolecular chain along the a axis through N—H⋯N hydrogen bonds. The quinolinol OH group acts as a donor with respect to a sulfonate O atom [O—H⋯O(sulfonate)] and acts as an acceptor with respect to a C—H group of ferron [C—H⋯O(hydroxy)], forming a supramolecular chain along the b axis. These two types of supramolecular chains (one type made up of bipyridine motifs and the other made up of sulfoxine motifs) interact viaπ–π stacking, generating a three‐dimensional framework. These chains are further crosslinked by C—H⋯O hydrogen bonds and O—H⋯O hydrogen bonds involving water molecules. 相似文献
14.
Gordana Pavlovi Lidija Barii Vladimir Rapi Veronika Kova
《Acta Crystallographica. Section C, Structural Chemistry》2003,59(2):m55-m57
Heteroannularly substituted ferrocene derivatives can act as model systems for various hydrogen‐bonded assemblies of biomolecules formed, for instance, by means of O—H⋯O and N—H⋯O hydrogen bonding. The crystal structure analysis of 1′‐(tert‐butoxycarbonylamino)ferrocene‐1‐carboxylic acid, [Fe(C10H14NO2)(C6H5O2)] or (C5H4COOH)Fe(C5H4NHCOOC(CH3)3, reveals two independent molecules within the asymmetric unit, and these are joined into discrete dimers by two types of intermolecular hydrogen bonds, viz. O—H⋯O and N—H⋯O. The –COOH and –NHCOOR groups are archetypes for dimer formation via two eight‐membered rings. The O—H⋯O hydrogen bonds [2.656 (3) and 2.663 (3) Å] form a cyclic carboxylic acid dimer motif. Another eight‐membered ring is formed by N—H⋯O hydrogen bonds [2.827 (3) and 2.854 (3) Å] between the N—H group and an O atom of another carbamoyl moiety. The dimers are assembled in a herring‐bone fashion in the bc plane. 相似文献
15.
Andrew Hempel Lilian Y. Y. Ma Arthur Camerman Donald Mastropaolo Norman Camerman 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(12):o681-o682
In the crystal structure of the title dopaminergic compound, C16H24NO2+·Br−·H2O, protonation occurs at the piperidine N atom. The piperidine ring adopts a chair conformation and the cyclohexene ring adopts a half‐chair conformation; together with the planar benzene ring, this results in a relatively planar shape for the whole molecule. Classical hydrogen bonds (N—H⋯Br, O—H⋯Br and O—H⋯O) produce an infinite three‐dimensional network. Hydrogen bonds between water molecules and Br− anions create centrosymmetric rings throughout the crystal structure. Structural comparison of the molecule with the ergoline dopamine agonist pergolide shows that it is the hydrogen‐bond‐forming hydroxy or imino group that is necessary for dopaminergic activity, rather than the presence of a phenyl or a pyrrole ring per se. 相似文献
16.
Vladimir N. Nesterov 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(11):o806-o809
In the title compound 3,5‐bis(4‐methoxybenzylidene)‐1‐methyl‐4‐piperidone, C22H23NO3, (I), the central heterocyclic ring adopts a flattened boat conformation, while in the related salt 3,5‐bis(4‐methoxybenzylidene)‐1‐methyl‐4‐oxopiperidinium chloride, C22H24NO3+·Cl−, (II), the ring exhibits a `sofa' conformation in which the N atom deviates from the planar fragment. The pendant benzene rings are twisted from the heterocyclic ring planes in both molecules in the same direction, the range of dihedral angles between the ring planes being 24.5 (2)–32.7 (2)°. The dominant packing motif in (I) involves centrosymmetric dimers bound by weak intermolecular C—H⋯O hydrogen bonds. In (II), cations and anions are linked by strong N—H⋯Cl hydrogen bonds, while weak C—H⋯O and C—H⋯Cl hydrogen bonds link the cations and anions into a three‐dimensional framework. 相似文献
17.
Zun‐Ting Zhang Qian‐Guang Liu Xiao‐Bing Wang Jian‐Bin Zheng Kai‐Bai Yu 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(1):o29-o31
The title compound, 5‐hydroxy‐4′,7‐dimethoxyisoflavone, C17H14O5, is composed of a benzopyranone moiety, a phenyl moiety and two methoxy groups. The benzopyranone ring is not coplanar with the phenyl ring, the dihedral angle between them being 56.28 (3)°. The two methoxy groups are nearly coplanar with their corresponding rings, having C—C—O—C torsion angles of 2.9 (2) and 5.9 (2)°. The molecules are linked by C—H·O hydrogen bonds into sheets containing classical centrosymmetric (8) rings. The sheets are further linked by aromatic π–π stacking interactions and C—H·O hydrogen bonds into a supramolecular structure. 相似文献
18.
G. Vasuki S. Thamotharan V. Parthasarathi K. Ramamurthi S. Dubey D. P. Jindal 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(10):o598-o599
The title compound, C32H45N2O+·Br?·0.5H2O, has the outer two six‐membered rings in chair conformations, while the central ring is in an 8β,9α‐half‐chair conformation. The five‐membered ring of the steroid nucleus adopts a slightly deformed 14α‐envelope conformation. The pyridylmethylene moiety has an E configuration with respect to the hydroxyl group at position 17. The structure is stabilized by a network of O—H?Br‐type intermolecular hydrogen bonds. 相似文献
19.
Frank Seela Yunlong Zhang Kuiying Xu Henning Eickmeier 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(1):o60-o62
In the title compound, 4‐amino‐1‐(2‐deoxy‐β‐d ‐eythro‐pentofuranosyl)‐3‐vinyl‐1H‐pyrazolo[3,4‐d]pyrimidine monohydrate, C12H15N5O3·H2O, the conformation of the glycosyl bond is anti. The furanose moiety is in an S conformation with an unsymmetrical twist, and the conformation at the exocyclic C—C(OH) bond is +sc (gauche, gauche). The vinyl side chain is bent out of the heterocyclic ring plane by 147.5 (5)°. The three‐dimensional packing is stabilized by O—H·O, O—H·N and N—H·O hydrogen bonds. 相似文献
20.
Daniel Vega Daniel Fernndez Javier A. Ellena 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(9):1092-1094
The title compound, raloxifene hydrochloride, C28H28NO4S+·Cl?, belongs to the benzothiophene class of antiosteoporotic drugs. In the molecular cation, the 2‐phenol ring sustains a dihedral angle of 45.3 (1)° relative to the benzo[b]thiophene system. The benzo[b]thiophene and phenyl ring planes are twisted with respect to the carbonyl plane, with the smallest twist component occurring between the phenyl and carbonyl planes. The N atom bears the positive charge in the molecular cation and the piperidine ring adopts an almost perfect chair conformation. The Cl? anion is involved in the formation of N—H?Cl and O—H?Cl intermolecular hydrogen bonds, which lead to the formation of a layer of molecular cations. 相似文献