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1.
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
2.
Christer B. Aakery John Desper Brock Levin 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(12):o702-o704
Two new polymorphs of 4‐(N,N‐dimethylamino)benzoic acid, C9H11NO2, resulting from the attempted cocrystallization in ethanol of 4‐(N,N‐dimethylamino)benzoic acid and a mixture of 3‐(N,N‐dimethylamino)benzoic acid and 3‐(3‐pyridyl)‐2‐pyridone producing one polymorph, and a mixture of 3‐(N,N‐dimethylamino)benzoic acid and 5‐methoxy‐3,3′‐bipyridine producing the second polymorph, have been crystallographically characterized. The primary intermolecular O—H⋯O hydrogen bonds generate a dimeric acid–acid motif that is present in all three polymorphs. 相似文献
3.
Hong‐Xi Li Yong Zang Mei‐Ling Cheng Jian‐Ping Lang 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(2):m74-m77
The Zn atom in dichloro[(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)methane]zinc(II), [ZnCl2(C11H16N4)], (I), is tetrahedrally coordinated by two N atoms from one bis(3,5‐dimethylpyrazolyl)methane ligand and two terminal Cl atoms. The molecule has no crystallographic symmetry. One H atom of the CH2 group of the bis(3,5‐dimethylpyrazolyl)methane ligand interacts with a Cl atom of an adjacent molecule to yield intermolecular C—H⋯Cl contacts, thereby forming a one‐dimensional zigzag chain extending along the b axis. On the other hand, in di‐μ‐chloro‐bis{chloro[(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)methane]cadmium(II)}, [Cd2Cl4(C11H16N4)2], (II), each of the two crystallographically equivalent Cd atoms is pentacoordinated by two N atoms from one bis(3,5‐dimethylpyrazolyl)methane ligand, and by one terminal and two bridging Cl− anions. The molecule has a crystallographic centre of symmetry located at the mid‐point of the Cd⋯Cd line. One H atom of the CH2 group of the bis(3,5‐dimethylpyrazolyl)methane ligand interacts with a Cl atom of an adjacent molecule to produce pairwise intermolecular C—H⋯Cl contacts, thereby affording chains of molecules running along the c axis. 相似文献
4.
Jan J. Weigand Reagan J. Davidson T. Stanley Cameron Neil Burford 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(3):o193-o195
The title compound, C6H18P3+·CF3SO3−, crystallizes in two polymorphic forms in the space groups P21/c and Pnma. In the orthorhombic form, the two crystallographically independent molecular units lie across a crystallographic mirror plane. The compound lacks traditional hydrogen‐bond donors and, hence, is held together by weak C—H⋯O and C—H⋯F interactions, forming layers. The second polymorph was obtained as a by‐product from the reaction of 1,3‐bis(2,6‐dimethylphenyl)‐2,4‐ditriflato‐1,3,2,4‐diazadiphosphetidine with tetramethyldiphosphine. 相似文献
5.
Prakas R. Maulik Kamlakar Avasthi Sanjay Sarkhel Tilak Chandra Diwan S. Rawat Brad Logsdon Robert A. Jacobson 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1361-1363
In the crystal structures of 4,6‐dimethylthio‐1‐[3‐(4,6‐dimethylthio‐2H‐pyrazolo[3,4‐d]pyrimidin‐2‐yl)propyl]‐1H‐pyrazolo[3,4‐d]pyrimidine, C17H20N8S4, and 1‐[4‐(4‐methoxy‐6‐methylthio‐1H‐pyrazolo[3,4‐d]pyrimidin‐1‐yl)butyl]‐5‐methyl‐6‐methylthio‐4,5‐dihydro‐1H‐pyrazolo[3,4‐d]pyrimidin‐4‐one, C18H22N8O2S2, only intermolecular stacking due to aromatic π–π interactions between pyrazolo[3,4‐d]pyrimidinerings is present. 相似文献
6.
Robert W. Clark Ilia A. Guzei Wiechang C. Jin Clark R. Landis 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(4):m144-m145
The crystal structure of a prospective olefin catalyst, namely {2‐[1‐acetyl‐5‐(2‐hydroxyphenyl)‐4‐phenyl‐1,2,4‐diazaphospholan‐3‐yl]phenyl acetate‐κP}chloro(η4‐cycloocta‐1,5‐diene)rhodium(I) dichloromethane solvate, [RhCl(C8H12)(C24H23N2O4P)]·CH2Cl2, has been determined at 173 K. The five‐membered heterocycle of the phosphine ligand is in a slightly distorted twist conformation. An intramolecular N1—H1⃛Cl1 hydrogen bond contributes to the adopted conformation and may additionally participate in secondary interactions with substrates during catalysis. 相似文献
7.
Shiming Li Knut Lundquist Vratislav Langer 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(10):o625-o627
Compounds (2R*,3S*)‐1‐(3,4‐dimethoxyphenyl)‐3‐{3‐methoxy‐2‐[(2R*)‐tetrahydropyran‐2‐yloxy]phenyl}‐2,3‐epoxy‐1‐propanone, C23H26O7, (I), and trans‐1‐(3,4‐dimethoxyphenyl)‐3‐[3‐methoxy‐2‐(methoxymethoxy)phenyl]‐2,3‐epoxy‐1‐propanone, C20H22O7, (II), were obtained on epoxidation of chalcones. The stereochemistries of (I) and (II) were elucidated. In both compounds, the substituents on the oxirane ring are trans‐oriented. Compound (I) was obtained together with a diastereometric form that differs from (I) with respect to the configuration of the asymmetric C atom in the tetrahydropyran group. The geometries of the substituted oxirane rings of (I) and (II) are very similar. The hydrogen‐bonding patterns, mediated via weak C—H⋯O interactions, differ considerably. The crystal structures of (I) and (II) are compared with those of related chalcone epoxides. The conversion of (I) and (II) into lignin‐related phenylcoumarans is discussed. 相似文献
8.
Xia Li Zhuo‐Yong Zhang Dao‐Yong Wang Hai‐Bin Song Ying‐Quan Zou 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):m81-m83
The title compound, [Dy2(C8H7O2)6(C12H8N2)2], forms binuclear complexes, viz. di‐μ‐4‐methylbenzoato‐κ4O:O′‐bis[bis(4‐methylbenzoato‐κ2O,O′)(1,10‐phenanthroline‐κ2N,N′)dysprosium(III)] tetra‐μ‐4‐methylbenzoato‐κ8O:O′‐bis[(4‐methylbenzoato‐κ2O,O′)(1,10‐phenanthroline‐κ2N,N′)dysprosium(III)]. There are two independent binuclear complexes in the asymmetric unit, both of which are centrosymmetric. In one, the DyIII ions are linked by two bridging 4‐methylbenzoate groups, while in the other, the DyIII ions are linked by four bridging 4‐methylbenzoate groups. The remaining 4‐methylbenzoate groups and 1,10‐phenanthroline units coordinate to just one metal ion in bidentate modes. 相似文献
9.
You‐Ming Zhang Liang Xian Tai‐Bao Wei 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(11):m473-m474
The title complex, chlorobis{ethyl N‐[(4‐methylanilino)thiocarbonyl]carbamate‐κS}copper(I), [CuCl(C11H14N2O2S)2], was synthesized by the reaction of cupric chloride with the corresponding thiourea derivative. The complex has imposed crystallographic m symmetry and the CuI coordination environment is trigonal planar, formed by two S atoms and one Cl atom. The formation of intramolecular hydrogen bonds promotes the stability of the complex. 相似文献
10.
Ning‐Hai Hu Heng‐Qing Jia Jing‐Wei Xu Katsuyuki Aoki 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(7):o457-o459
The title compound, 3‐[(4‐amino‐2‐methylpyrimidin‐5‐yl)methyl]‐5‐(2‐hydroxyethyl)‐4‐methylthiazolium tetraphenylborate monohydrate, C12H17N4OS+·C24H20B−·H2O, is a salt in which the thiamine cations are linked by hydrogen bonds into a two‐dimensional network having (4,4)‐topology. The stacked sheets form channels, which are occupied by the anions; the cations and anions are linked by C—H⋯π(arene) hydrogen bonds. 相似文献
11.
Jie Chen Ning‐Hai Hu Jie Zhan Yue‐Sheng Li 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(7):m337-m338
A new polynuclear titanium(IV) complex, dichlorodeca‐μ2‐oxo‐hexakis(pentamethylcyclopentadienyl)hexatitanium(IV), [Ti6(C10H15)6Cl2O10], has been synthesized by hydrolysis of a titanium complex bearing an N‐(2‐hydroxy‐3,5‐dimethylbenzyl)diethanolamine Mannich ligand. The molecule has two O‐bridged Ti3O3 rings linked to two similar rings through a tetrahedrally O‐coordinated Ti atom. All Ti atoms except the central one are coordinated to pentamethylcyclopentadienyl (Cp*) ligands. The Cp* ligands are arranged with approximate symmetry with respect to the Ti/O/Cl core. 相似文献
12.
Kenneth W. Muir David G. Morris Cindy Ong Woei Chii 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(2):m60-m62
In the title compound, hexa‐μ‐chloro‐dichlorotetrakis(N‐trimethylammonio‐p‐toluenesulfonamidate‐κ2N,O)tetramercury(II), [Hg{Me3N(+)N(−)SO2C6H4CH3‐p}Cl2]4 or [Hg4Cl8(C10H16N2O2S)4], four nearly linear and parallel Cl—Hg—Cl units associate through pairwise Hg⋯Cl interactions of 3.1–3.2 Å. Each Hg atom is also coordinated through N and O atoms to a ylide molecule. The available structural data indicate that coordination of a sulfonyl‐stabilized nitrogen ylide to a metal atom (Hg or Ag) has no detectable effect on its geometry. 相似文献
13.
Yoriko Sonoda Seiji Tsuzuki Nobuyuki Tamaoki Midori Goto 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(3):o196-o200
The crystal structures of the four E,Z,E isomers of 1‐(4‐alkoxyphenyl)‐6‐(4‐nitrophenyl)hexa‐1,3,5‐triene, namely (E,Z,E)‐1‐(4‐methoxyphenyl)‐6‐(4‐nitrophenyl)hexa‐1,3,5‐triene, C19H17NO3, (E,Z,E)‐1‐(4‐ethoxyphenyl)‐6‐(4‐nitrophenyl)hexa‐1,3,5‐triene, C20H19NO3, (E,Z,E)‐1‐(4‐nitrophenyl)‐6‐(4‐n‐propoxyphenyl)hexa‐1,3,5‐triene, C21H21NO3, and (E,Z,E)‐1‐(4‐n‐butoxyphenyl)‐6‐(4‐nitrophenyl)hexa‐1,3,5‐triene, C22H23NO3, have been determined. Intermolecular N⋯O dipole interactions between the nitro groups are observed for the methoxy derivative, while for the ethoxy derivative, two adjacent molecules are linked at both ends through N⋯O dipole–dipole interactions between the N atom of the nitro group and the O atom of the ethoxy group to form a supramolecular ring‐like structure. In the crystal structures of the n‐propoxy and n‐butoxy derivatives, the shortest intermolecular distances are those between the two O atoms of the alkoxy groups. Thus, the nearest two molecules form an S‐shaped supramolecular dimer in these crystal structures. 相似文献
14.
Ning‐Hai Hu Heng‐Qing Jia Jing‐Wei Xu Katsuyuki Aoki 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(12):m538-m541
The structure of poly[3‐[(4‐amino‐2‐methylpyrimidin‐1‐ium‐5‐yl)methyl]‐5‐(2‐hydroxyethyl)‐4‐methylthiazolium octa‐μ‐bromo/chloro(4.4/3.6)‐tricadmate(II)], {(C12H18N4OS)[Cd3 Br4.41Cl3.59]}n consists of hydrogen‐bonded thiamine molecules and polymeric cadmium bromide/chloride anions in an organic–inorganic hybrid fashion. The one‐dimensional anion ribbons are formed by edge‐sharing octahedra and vertex‐sharing tetrahedra. Thiamine molecules adopting the S conformation are linked to anions via three types of interactions, namely an N(amino)—H⋯anion⋯thiazolium bridging interaction, an N(pyrimidine)—H⋯anion hydrogen bond and an O(hydroxy)—H⋯anion hydrogen bond. 相似文献
15.
Karl Hensen Bjrn Spangenberg Michael Bolte 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1245-1246
The product of the addition reaction of 1,1,1,4,4,4‐hexachloro‐1,4‐disilabutane with N‐methylimidazole is μ‐ethylene‐C1:C2‐bis[dichlorotris(1‐methylimidazole‐N3)silicon(IV)] dichloride, C26H40Cl4N12Si22+·2Cl?. Two of the six Cl atoms are replaced by aromatic nitrogen bases and the coordination sphere of silicon is extended from four to six. The molecule is located on a crystallographic centre of inversion. The environment around the Si atom can be described as a slightly distorted octahedron with the Cl atoms occupying axial positions and the three N‐methylimidazole ligands and the ethylene bridge in the equatorial plane. 相似文献
16.
Phimphaka Harding David J. Harding Harry Adams Theerapol Thurakitseree 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):m163-m165
The reaction of bis(1,3‐diphenylpropane‐1,3‐dionato)cobalt(II), [Co(dbm)2], with bis(diphenylphosphino)ethane (dppe) affords the coordination polymer catena‐poly[[bis(1,3‐diphenylpropane‐1,3‐dionato‐κ2O,O′)cobalt(II)]‐μ‐ethylenebis(diphenylphosphine oxide)‐κ2O:O′], trans‐[Co(C15H11O2)2(C26H24O2P2)]n, as a result of oxidation of the diphosphine. The Co atom is octahedral, with a CoO6 coordination sphere, and the chelating dbm ligands adopt a trans configuration. The Co atom also lies on a centre of inversion, with a further symmetry centre bisecting the bridging ethylenebis(diphenylphosphine oxide) ligand. 相似文献
17.
Robert J. Hinkle Robert McDonald 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(2):o117-o121
The crystal structures of [(Z)‐2‐methylbut‐1‐en‐1‐yl][4‐(trifluoromethyl)phenyl]iodonium trifluoromethanesulfonate, C12H13F3I+·CF3O3S?, (I), (3,5‐dichlorophenyl)[(Z)‐2‐methylbut‐1‐en‐1‐yl]iodonium trifluoromethanesulfonate, C11H12Cl2I+·CF3O3S?, (II), and bis{[3,5‐bis(trifluoromethyl)phenyl][(Z)‐2‐methylbut‐1‐en‐1‐yl]iodonium} bis(trifluoromethanesulfonate) dichloromethane solvate, 2C13H12F6I+·2CF3O3S?·CH2Cl2, (III), are described. Neither simple acyclic β,β‐dialkyl‐substituted alkenyl(aryl)idonium salts nor a series containing electron‐deficient aryl rings have been described prior to this work. Compounds (I)–(III) were found to have distorted square‐planar geometries, with each I atom interacting with two trifluoromethanesulfonate counter‐ions. 相似文献
18.
Trina M. Arola William H. Ojala Nell Herrera Barjeta Balidemaj Charles R. Ojala 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):o207-o211
Two isomeric pairs of Schiff bases, N,N′‐bis(2‐methoxybenzylidene)‐p‐phenylenediamine, C22H20N2O2, (I), and 2,2′‐dimethoxy‐N,N‐(p‐phenylenedimethylene)dianiline, C22H20N2O2, (II), and (E,E)‐1,4‐bis(3‐iodophenyl)‐2,3‐diazabuta‐1,3‐diene (alternative name: 3‐iodobenzaldehyde azine), C14H10I2N2, (III), and N,N′‐bis(3‐iodophenyl)ethylenediimine, C14H10I2N2 [JAYFEV; Cho, Moore & Wilson (2005). Acta Cryst. E 61 , o3773–o3774], differ pairwise only in the orientation of their imino linkages and in all four individual cases occupy inversion centers in the crystal, yet all four compounds are found to assume unique packing arrangements. Compounds (I) and (II) differ substantially in molecular conformation, possessing angles between their ring planes of 12.10 (15) and 46.29 (9)°, respectively. Compound (III) and JAYFEV are similar to each other in conformation, with angles between their imino linkages and benzene rings of 11.57 (15) and 7.4 (3)°, respectively. The crystal structures are distinguished from each other by different packing motifs involving the functional groups. Intermolecular contacts between methoxy groups define an R22(6) motif in (I) but a C(3) motif in (II). Intermolecular contacts are of the I⋯I type in (III), but they are of the N⋯I type in JAYFEV. 相似文献
19.
Makoto Eishima Shigeru Ohba Masumi Suzuki Chiaki Nagasawa Takeshi Sugai 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1391-1393
In the racemic crystals of (1S,2R)‐ or (1R,2S)‐1‐[N‐(chloroacetyl)carbamoylamino]‐2,3‐dihydro‐1H‐inden‐2‐yl chloroacetate, C14H14Cl2N2O4, (I), the enantiomeric molecules form a dimeric structure via the N—H?O cyclic hydrogen bond of the carbamoyl moieties. In the chiral crystals of (—)‐(1S,2R)‐1‐[N‐(chloroacetyl)carbamoylamino]‐2,3‐dihydro‐1H‐inden‐2‐yl chloroacetate, C14H14Cl2N2O4, (II), the N—H?O intermolecular hydrogen bond forms a zigzag chain around the twofold screw axis. The melting points and calculated densities of (I) and (II) are 446 and 396 K, and 1.481 and 1.445 Mg m?3, respectively. 相似文献
20.
G. Von Poelhsitz B. L. Rodrigues A. A. Batista 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(9):m424-m427
The crystal structures of [1,3‐bis(diphenylphosphino)ethane‐κ2P,P′](pyridine‐2‐sulfinato‐κ2N,S)(pyridine‐2‐thiolato‐κ2N,S)ruthenium(II), [Ru(C5H4NO2S)0.33(C5H4NS)1.67(C26H24P2)] or [Ru(pySO2)1−x(pyS)1+x(dppe)] (x = 0.67), (I), and [1,3‐bis(diphenylphosphino)propane‐κ2P,P′](pyridine‐2‐sulfinato‐κ2N,S)(pyridine‐2‐thiolato‐κ2N,S)ruthenium(II), [Ru(C5H4NO2S)0.355(C5H4NS)1.645(C27H26P2)] or [Ru(pySO2)1−x(pyS)1+x(dppp)] (x = 0.645), (II), are composed of neutral distorted octahedral RuII complexes with chelating pyridine‐2‐thiolate, pyridine‐2‐sulfinate and biphosphine ligands. The S atoms are trans to each other, while pairs of P and N atoms are in cis positions. Partial double‐bond character is observed for C—S. The crystal packing consists of monolayers stabilized by C—H⋯O and C—H⋯S interactions, and is affected by the alkyl‐chain lengths. 相似文献