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1.
Muharrem Diner Namk
zdemir Ahmet etin Ahmet Cansz Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(11):o665-o667
The title compound, C14H9N5S, has been synthesized and characterized both spectroscopically and structurally. The triazolo–thiadiazole system, the pyridine ring and the phenyl ring are all planar. The plane of the triazolo–thiadiazole system forms dihedral angles of 1.53 (13) and 7.55 (12)° with the planes of the pyridine and phenyl rings, respectively. In the molecule, there are two intramolecular interactions of types C—H⋯N and C—H⋯S. Intermolecular C—H⋯N interactions involving a phenyl CH group and a triazole N atom lead to the formation of a one‐dimensional chain. In the crystal structure, two types of π–π interactions affect the packing of the molecules. In addition, there are intermolecular non‐bonded S⋯N contacts of 2.870 (2) Å, which may cause steric hindrance. 相似文献
2.
Muharrem Diner Namk
zdemir M. Emin Günay Bekir etinkaya Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(8):m373-m375
The title complex, [RhBr(C8H12)(C19H22N2O2)], has a distorted square‐planar geometry. There are two molecules, A and B, in the asymmetric unit. The Rh—C bond distance between the N‐heterocyclic ligand and the metal atom is 2.039 (2) Å in molecule A and 2.042 (2) Å in molecule B. The angle between the carbene heterocycle and the coordination plane is 87.56 (12)° in molecule A and 87.03 (11)° in molecule B. It is shown that the average Rh—C(COD) (COD is cyclooctadiene) distance is linearly dependent on the Rh—C(imidazolidine) distance in this type of compound. This can be ascribed to the steric hindrance produced by the packing. The crystal structure contains intramolecular C—H⋯O and intermolecular C—H⋯Br interactions. 相似文献
3.
Pavel Mach Vratislav Langer Eva Scholtzov Tom Sol
an
ubomír Smr
ok 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(9):o544-o546
Molecules of the title compound, C11H10N2O, are effectively planar. In the crystal structure, they are stabilized primarily by electrostatic interactions, as the dipole moment of the molecule is 4.56 D. In addition, the molecules are linked by weak C—H⋯N and C—H⋯O hydrogen bonds. An analysis of bonding conditions in the molecule was carried out using natural bond orbital (NBO) formalism. 相似文献
4.
Ilia A. Guzei Lara C. Spencer Robert W. McGaff Heidi M. Kieler Jerome R. Robinson 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):o255-o258
Hydrogen bonds of four types (N—H⋯O=C, N—H⋯OH, O—H⋯O=C and O—H⋯OH) connect molecules of the title compound, C14H20N2O4, in the crystal into sheets folded into a zigzag pattern. The intermolecular interactions are discussed in terms of the first‐ through fourth‐level graph sets, and a constructor graph helps visualize the supramolecular assembly. 相似文献
5.
Tomasz Klis Sergiusz Lulinski Janusz Serwatowski 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(3):o145-o146
The molecule of the title compound, 2,3‐F2‐4‐(CHO)C6H2B(OH)2 or C7H5BF2O3, contains a formyl group coplanar with the benzene ring. The boronic acid group is twisted with respect to the benzene ring plane. The molecules are organized into infinite chains via intermolecular O—H⋯O hydrogen bonds. These chains are additionally connected via strong O—H⋯O hydrogen bonds, producing a folded layer structure perpendicular to the a axis. These layers are paired due to B⋯F interactions. 相似文献
6.
Bernard Marciniak 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):o252-o254
The asymmetric unit of the title compound, C10H8O2, contains two planar symmetry‐independent molecules linked by an O—H⋯O hydrogen bond. In the crystal structure, molecules are linked into infinite chains of rings, formed by a combination of O—H⋯O and C—H⋯O hydrogen bonds, and additionally reinforced by π–π stacking interactions. Adjacent chains are connected by weak C—H⋯π interactions. 相似文献
7.
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
8.
Na Liu Ai‐Ling Cheng En‐Qing Gao 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(2):o93-o95
In 3,4‐di‐2‐pyridyl‐1,2,5‐oxadiazole (dpo), C12H8N4O, each molecule resides on a twofold axis and interacts with eight neighbours via four C—H⋯N and four C—H⋯O interactions to generate a three‐dimensional hydrogen‐bonded architecture. In the perchlorate analogue, 2‐[3‐(2‐pyridyl)‐1,2,5‐oxadiazol‐4‐yl]pyridinium perchlorate, C12H9N4O+·ClO4− or [Hdpo]ClO4, the [Hdpo]+ cation is bisected by a crystallographic mirror plane, and the additional H atom in the cation is shared by the two pyridyl N atoms to form a symmetrical intramolecular N⋯H⋯N hydrogen bond. The cations and perchlorate anions are linked through C—H⋯O hydrogen bonds and π–π stacking interactions to form one‐dimensional tubes along the b‐axis direction. 相似文献
9.
Ri‐Cheng Xuan Min Xu Dong‐Ping Cheng 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(12):m587-m589
In the title compound, [CuCl2(C9H12N2O)], the CuII atom is coordinated by two Cl− anions and two N atoms of one O‐ethyl 3‐methylpyridine‐2‐carboximidic acid molecule in a slightly distorted square‐planar geometry, with Cu—N distances of 2.0483 (17) and 1.9404 (18) Å, and Cu—Cl distances of 2.2805 (10) and 2.2275 (14) Å. In addition, each CuII atom is connected by one Cl− anion and the CuII atom from a neighbouring molecule, with Cu⋯Cl and Cu⋯Cu distances of 2.9098 (13) and 3.4022 (12) Å, respectively, and, therefore, a centrosymmetric dimer is formed. Adjacent molecular dimers are connected by π–π stacking interactions between pyridine rings to form a zigzag molecular chain. The molecular chains are also enforced by N—H⋯Cl and C—H⋯Cl interactions. 相似文献
10.
Muharrem Diner brahim Ylmaz Namk
zdemir Alaaddin ukuroval Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(1):o13-o15
In the title compound, 2‐hydroxy‐1,2‐diphenylethanone 4‐ethylthiosemicarbazone, C17H19N3OS, the thiosemicarbazone moiety is planar and has an E configuration. The planar phenyl rings make dihedral angles of 82.34 (8) and 8.07 (17)° with the plane of the thiosemicarbazone moiety. The crystal structure contains two intramolecular (N—H⋯O and N—H⋯N) and one intermolecular interaction (O—H⋯S), as well as two C—H⋯π(benzene) interactions. Molecules are stacked in columns running along the a axis. Molecules in each column are connected to each other by means of linear O—H⋯S hydrogen bonds and C—H⋯π interactions. In addition, there are also C—H⋯π(benzene) interactions between the columns. 相似文献
11.
Viktor A. Tafeenko Ksenia A. Paseshnichenko Oleg V. Ershov Aleksey V. Eremkin Leonid A. Aslanov 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(7):o434-o437
In the crystal structure of the title compound, C5H2N4, each molecule is linked by N—H⋯N[triple‐bond]C hydrogen bonds to four other molecules, thus forming a network that can be described as a twofold interpenetrated three‐connected three‐dimensional (10,3)‐net. The interpenetrated nets are related by (010) translation. If only intermolecular hydrogen bonds are taken into account, these nets can be considered as independent. However, the interactions between the cyano groups from different nets indicate mutual assistance of the two nets during their formation. 相似文献
12.
Yao‐Cheng Shi Bei‐Bei Zhu Xiao‐Bi Jing 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(11):m559-m562
The molecules of N,N′‐bis(2‐pyridylmethyl)ferrocene‐1,1′‐diyldicarboxamide, [Fe(C12H11N2O)2], contain intramolecular N—H⋯N hydrogen bonds and are linked into sheets by three independent C—H⋯O hydrogen bonds. The molecules of the isomeric compound N,N′‐bis(3‐pyridylmethyl)ferrocene‐1,1′‐diyldicarboxamide lie across inversion centres, and the molecules are linked into sheets by a combination of N—H⋯N hydrogen bonds and π–π stacking interactions between pyridyl groups. 相似文献
13.
Bin Liu Jing‐Wen Chen Xiao‐Qing Chen Yi‐Zhi Li 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(2):m42-m44
The asymmetric unit of the title compound, [Ni2(C25H31N4O3)(C2H3O2)2]PF6·0.5H2O, consists of two dinuclear nickel cations, two hexafluorophosphate anions and one water molecule of crystallization. Within each cation, the Ni atoms are bridged by two exogenous acetate groups and an endogenous cresol O atom of a phenolate‐based `end‐off' compartmental ligand that possesses two pendant chelating arms attached to the ortho positions of the phenol ring. Each Ni atom is six‐coordinate with a slightly distorted octahedral geometry. The two symmetry‐independent cations are linked into a dimeric unit through O—H⋯O hydrogen bonds. Additional O—H⋯O, C—H⋯F and C—H⋯O intermolecular interactions link all of the units in the structure into a three‐dimensional framework. 相似文献
14.
Oscar Donoso‐Tauda Carlos A. Escobar Ramiro Araya‐Maturana Andrs Vega 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(10):o631-o632
The molecule of the title compound, C19H20O2S, corresponds to a chiral sulfinyldienol with two stereogenic centres, viz. the C atom susbtituted by the hydroxy group and the sulfinyl S atom. The molecule displays a V‐shape in the solid state. The dihedral angle defined by the least‐squares planes of the aromatic rings is 72.9 (1)°. The packing pattern exhibits the following intermolecular hydrogen bonds: one O—H⋯O [H⋯O = 1.98 Å, O⋯O = 2.785 (4) Å and O—H⋯O = 166°] and two C—H⋯O [H⋯O = 2.58 and 2.60 Å, C⋯O = 3.527 (5) and 3.347 (5) Å, and C—H⋯O = 164 and 134°]. These define a chain along b. 相似文献
15.
Vratislav Langer Dalma Gyepesov Jozef Lusto Juraj Kronek Eva Scholtzov Miroslav Ko 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(7):o416-o418
In the crystal structure of the title compound, C11H13NO2, there are strong intermolecular O—H⋯N hydrogen bonds which, together with weak intramolecular C—H⋯O hydrogen bonds, lead to the formation of infinite chains of molecules, held together by weak intermolecular C—H⋯O hydrogen bonds. A theoretical investigation of the hydrogen bonding, based on density functional theory (DFT) employing periodic boundary conditions, is in agreement with the experimental data. The cluster approach shows that the influence of the crystal field and of hydrogen‐bond formation are responsible for the deformation of the 2‐oxazoline ring, which is not planar and adopts a 4T3 (C3TC2) conformation. 相似文献
16.
Marcilio S. S Cunha‐Filho Mariana Landin Ramon Martinez‐Pacheco Bruno Dacunha‐Marinho 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(8):o473-o475
The most remarkable aspect of the crystal structure of the title compound (systematic name: 3,4‐dihydro‐2,2‐dimethyl‐2H‐naphtho[1,2‐b]pyran‐5,6‐dione), C15H14O3, is that a π‐stacking interaction is present between the two naphthalene ring systems of symmetry‐related molecules. Apart from these π–π interactions, different molecules are held together by weak C—H⋯O hydrogen‐bonding interactions. 相似文献
17.
Hasan Karabyk Bilgehan Güzel Muhittin Aygün Gülnaz Boa Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):o215-o218
The title Schiff base compound, C28H26N2O2, possesses both OH and NH tautomeric character in its molecular structure. While the OH side of the compound is described as an intermediate state, its NH side adopts a predominantly zwitterionic form. The molecular structure of the compound is stabilized by both N+—H⋯O− and O—H⋯N intramolecular hydrogen bonds. There are two weak C—H⋯O hydrogen bonds leading to polymeric chains of topology C(5) and C(13) running along the b axis of the unit cell. In addition, intermolecular C—H⋯π interactions serve to stabilize the extended structure. 相似文献
18.
Hui‐Fen Qian Wei Huang 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(8):m349-m351
The title compound, [Cu(ClO4)(C5H6N2)2(C12H12N2)]ClO4, was prepared by in situ partial ligand substitution between 3‐aminopyridine and 4,4′‐dimethyl‐2,2′‐bipyridine at room temperature. The central copper(II) ion is five‐coordinated by one bidentate 4,4′‐dimethyl‐2,2′‐bipyridine molecule, two monodentate pyridine‐coordinated 3‐aminopyridine molecules and one apical O atom from the perchlorate counter‐ion. Intermolecular N—H⋯O and C—H⋯O hydrogen‐bonding interactions form a hydrogen‐bond‐sustained network. 相似文献
19.
Vratislav Langer Miroslav Ko Dalma Gyepesov Juraj Kronek Jozef Lusto Mariana Sldkovi
ov 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(10):o602-o606
Crystal structures are reported for three isomeric compounds, namely 2‐(2‐hydroxyphenyl)‐2‐oxazoline, (I), 2‐(3‐hydroxyphenyl)‐2‐oxazoline, (II), and 2‐(4‐hydroxyphenyl)‐2‐oxazoline, (III), all C9H9NO2 [systematic names: 2‐(4,5‐dihydro‐1,3‐oxazol‐2‐yl)phenol, (I), 3‐(4,5‐dihydro‐1,3‐oxazol‐2‐yl)phenol, (II), and 4‐(4,5‐dihydro‐1,3‐oxazol‐2‐yl)phenol, (III)]. In these compounds, the deviation from coplanarity of the oxazoline and benzene rings is dependent on the position of the hydroxy group on the benzene ring. The coplanar arrangement in (I) is stabilized by a strong intramolecular O—H⋯N hydrogen bond. Surprisingly, the 2‐oxazoline ring in molecule B of (II) adopts a 3T4 (C2TC3) conformation, while the 2‐oxazoline ring in molecule A, as well as that in (I) and (III), is nearly planar, as expected. Tetramers of molecules of (II) are formed and they are bound together via weak C—H⋯N hydrogen bonds. In (III), strong intermolecular O—H⋯N hydrogen bonds and weak intramolecular C—H⋯O hydrogen bonds lead to the formation of an infinite chain of molecules perpendicular to the b direction. This paper also reports a theoretical investigation of hydrogen bonds, based on density functional theory (DFT) employing periodic boundary conditions. 相似文献
20.
Ahmet Bulut brahim Uar Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(5):m218-m220
The asymmetric unit of the title compound, {[Cu(C4O4)(C6H6N2O)2(H2O)2]·2H2O}n, consists of one pyridine‐4‐carboxamide (isonicotinamide or ina) ligand, one‐half of a squarate dianion, a coordinated aqua ligand and a solvent water molecule. Both the CuII and the squarate ions are located on inversion centers. The CuII ions are octahedrally surrounded by four O atoms of two water molecules and two squarate anions, and by two N atoms of the isonicotinamide ligands. The crystal structure contains chains of squarate‐1,3‐bridged CuII ions. These chains are held together by N—H⋯O and O—H⋯O intermolecular hydrogen‐bond interactions, forming an extensive three‐dimensional network. 相似文献