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1.
Pernille Harris Pauli Kofod Yong Sheng Song Erik Larsen 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(2):m58-m60
In the title compound, [Co(C6H15N3)(C7H15N2S)]S2O6·H2O, the Co—C bond distance is 1.9930 (13) Å, which is shorter than for related compounds with the linear 1,6‐diamino‐3‐thiahexan‐4‐ide anion in place of the macrocyclic 1‐thia‐4,7‐diazacyclodecan‐8‐ide anion. The coordinated carbanion produces an elongation of 0.102 (7) Å of the Co—N bond to the 1,4,7‐triazacyclononane N atom in the trans position. This relatively small trans influence is presumably a result of the triamine ligand forming strong bonds to the CoIII atom. 相似文献
2.
Raymond C. Bott Graham Smith Urs D. Wermuth 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(12):1505-1506
The crystal structure determination of the molecular proton‐transfer adduct of Kemp's triacid (cis‐cis‐1,3,5‐trimethylcyclohexane‐1,3,5‐tricarboxylic acid, KTA) with 2‐aminopyridine (2‐APY), namely 2‐aminopyridinium 3,5‐dicarboxy‐1,3,5‐trimethylcyclohexanecarboxylate, 2‐APY+·KTA? or C5H7N2+·C12H17O6?, has revealed a centrosymmetric hydrogen‐bonded cyclic KTA homodimer repeating unit [O?O 2.524 (4) Å] linked into a polymer structure through the pyridinium and amino groups of the 2‐APY molecule [O?N 2.736 (4), 2.989 (4) and 2.999 (4) Å]. 相似文献
3.
Ivan Leban Lovro Seli
Toma Mesar Anton opar Tom olmajer 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(6):o367-o369
The molecular structure of the title tricyclic compound, C17H21NO4, which is the immediate precursor of a potent synthetic inhibitor {Lek157: sodium (8S,9R)‐10‐[(E)‐ethylidene]‐4‐methoxy‐11‐oxo‐1‐azatricyclo[7.2.0.03,8]undec‐2‐ene‐2‐carboxylate} with remarkable potency, provides experimental evidence for the previously modelled relative position of the fused cyclohexyl ring and the carbonyl group of the β‐lactam ring, which takes part in the formation of the initial tetrahedral acyl–enzyme complex. In this hydrophobic molecule, the overall geometry is influenced by C—H?O intramolecular hydrogen bonds [3.046 (4) and 3.538 (6) Å, with corresponding normalized H?O distances of 2.30 and 2.46 Å], whereas the molecules are interconnected through intermolecular C—H?O hydrogen bonds [3.335 (4)–3.575 (5) Å]. 相似文献
4.
Jeffrey C. Bryan Jerme M. Lavis Benjamin P. Hay Richard A. Sachleben 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(3):391-392
The structure of the title compound, 25‐ethyl‐2,5,12,15,22,28‐hexaoxa‐25‐azatetracyclo[27.4.0.06,11.016,21]tritriaconta‐1(29),6(11),7,9,16(21),17,19,30,32‐nonaene, C28H33NO6, does not exhibit a binding cavity for cations, but is collapsed in on itself. The conformation is unique among known tribenzo‐21‐crown‐7 structures, and may be a result of intermolecular (C—H?π) and intramolecular (C—H?O) hydrogen bonding. 相似文献
5.
Miao Du Zhi‐Liang Shang Qiang Xu Ruo‐Hua Zhang Xue‐Bing Leng Xian‐He Bu 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):769-770
The crystal structure of the title compound, [CoCl‐(C16H26N6)]ClO4, consists of discrete [CoCl(C16H26N6)]+ cations and perchlorate anions. The five‐coordinate CoII atom has four nitrogen donors from the new mesocyclic ligand 1,5‐bis(1‐methyl‐1H‐imidazol‐2‐ylmethyl)‐1,5‐diazacyclooctane [Co—N 2.046 (3)–2.214 (4) Å], and a chloride anion at the apical site [Co—Cl 2.3184 (13) Å]. The coordination geometry of the complex is essentially square pyramidal. The mesocyclic ligand takes a boat–chair configuration and the two imidazole pendants are not coplanar. The dihedral angle between the two imidazole planes is 15.97°. An H atom from the 1,5‐diazacyclooctane group effectively blocks the axial coordination site opposite the Cl ligand. 相似文献
6.
Boris B. Averkiev Tatiana V. Timofeeva Aleksey B. Sheremetev Elena V. Shatunova Mikhail Yu. Antipin 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(7):o520-o523
The novel title furazan‐containing macrocycle (systematic name: 6,9,14,17‐tetraoxa‐2,3,5,7,16,18‐hexaazatricyclo[13.3.0.04,8]octadeca‐4,7,15,18‐tetraene), C8H10N6O4, (I), is the first macrocycle where the furazan rings are connected via a hydrazine group. In spite of the strain in the 12‐membered macrocycle of (I), the geometry of the furazan fragment is the same in (I) and in its acyclic analogue 1,8‐bis(5‐aminofurazan‐4‐yloxy)‐3,6‐dioxaoctane, C10H16N6O6, (II). In both compounds, the participation of the furazan rings in intermolecular hydrogen bonding equalizes the N—O bonds within the furazan rings, in contrast with rings which do not participate in such interactions. 相似文献
7.
Fatima Lazrak El‐Mokhtar Essassi Brahim El‐Bali Michael Bolte 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):e164-e164
The title compound, 4,7‐dioxa‐10‐thia‐1,12,13‐triazabicyclo[9.3.0]tetradeca‐11,13‐diene, C8H13N3O2S, contains an 11‐membered ring, which appears in a chair conformation and has approximate mirror symmetry. It may be used for the complexation of metal atoms. 相似文献
8.
Paul V. Bernhardt 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):744-746
The title pendent‐arm macrocyclic hexaamine ligand binds stereospecifically in a hexadentate manner, and we report here its isomorphous NiII and ZnII complexes (both as perchlorate salts), namely (cis‐6,13‐dimethyl‐1,4,8,11‐tetraazacyclotetradecane‐6,13‐diamine‐κ6N)nickel(II) diperchlorate, [Ni(C12H30N6)](ClO4)2, and (cis‐6,13‐dimethyl‐1,4,8,11‐tetraaza‐cyclotetradecane‐6,13‐diamine‐κ6N)zinc(II) diperchlorate, [Zn(C12H30N6)](ClO4)2. Distortion of the N—M—N valence angles from their ideal octahedral values becomes more pronounced with increasing metal‐ion size and the present results are compared with other structures of this ligand. 相似文献
9.
Xu‐Xiu Yan Li‐Ping Lu Miao‐Li Zhu 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(5):m221-m223
The crystal structure of the title compound, tetrachloro[μ‐1,1,4,7,7‐pentakis(1H‐benzimidazol‐2‐ylmethyl)‐1,4,7‐triazaheptane]dimanganese(II) methanol pentasolvate tetrahydrate, [Mn2Cl4(C44H43N13)]·5CH4O·4H2O, contains an asymmetric dinuclear MnII–DTPB [DTPB is 1,1,4,7,7‐pentakis(1H‐benzimidazol‐2‐ylmethyl)‐1,4,7‐triazaheptane] complex with an intra‐ligand bridging group (–NCH2CH2N–), as well as several solvate molecules (methanol and water). Both MnII cations have similar distorted octahedral coordination geometries. One MnII cation is coordinated by a Cl− anion and five N atoms from the ligand, and the other is coordinated by three Cl− anions and three N atoms of the same ligand. The Mn⋯Mn distance is 7.94 Å. A Cl⋯H—O⋯H—O⋯H—N hydrogen‐bond chain is also observed, connecting the two parts of the complex. 相似文献
10.
Jaromír Marek Pavel Kopel Zdenk Trvní
ek 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(12):m558-m560
In the crystal structure of the title compound, [N,N′‐bis(3‐aminopropyl)ethylenediamine‐κ4N,N′,N′′,N′′′][1,3,5‐triazine‐2,4,6(1H,3H,5H)‐trithionato(2−)‐κ2N,S]zinc(II) ethanol solvate, [Zn(C8H22N4)2(C3HN3S3)]·C2H6O, the ZnII atom is octahedrally coordinated by four N atoms [Zn—N = 2.104 (2)–2.203 (2) Å] of a tetradentate N‐donor N,N′‐bis(3‐aminopropyl)ethylenediamine (bapen) ligand and by two S and N atoms [Zn—S = 2.5700 (7) Å and Zn—N = 2.313 (2) Å] of a trithiocyanurate(2−) (ttcH2−) dianion bonded as a bidentate ligand in a cis configuration. The crystal structure of the compound is stabilized by a network of hydrogen bonds. 相似文献
11.
Sebastian T. Marcus Lawrence R. Gahan Paul V. Bernhardt 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):655-658
The structures of diaqua(1,7‐dioxa‐4‐thia‐10‐azacyclododecane)nickel dinitrate, [Ni(C8H17NO2S)(H2O)2](NO3)2, (I), bis(nitrato‐O,O′)(1,4,7‐trioxa‐10‐azacyclododecane)mercury, [Hg(NO3)2(C8H17NO3)], (II), and aqua(nitrato‐O)(1‐oxa‐4,7,10‐triazacyclododecane)copper nitrate, [Cu(NO3)(C8H19N3O)(H2O)]NO3, (III), reveal each macrocycle binding in a tetradentate manner. The conformations of the ligands in (I) and (III) are the same and distinct from that identified for (II). These differences are in agreement with molecular‐mechanics predictions of ligand conformation as a function of metal‐ion size. 相似文献
12.
Qiang Xu Miao Du Ya‐Mei Guo Xian‐He Bu 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(8):893-894
The title complex, [Zn2(C13H19N2O)2Cl2]·2C3H6O, resides on a crystallographic inversion center. The two ZnII centers bridged by the phenoxo groups are in pentacoordinated distorted square‐pyramidal coordination environments with an intramolecular Zn?Zn distance of 3.175 (3) Å. The mesocyclic ligand takes a boat–chair conformation and an H atom from the 1,5‐diazacyclooctane ring effectively blocks the axial coordination site opposite the Cl ligand to form the ZnN2O2Cl geometry. The crystal structure is stabilized by a N—H?O hydrogen bond between the amino group and an acetone molecule. 相似文献
13.
Miao Du Lin‐Hong Weng Xue‐Bing Leng Xian‐He Bu Ruo‐Hua Zhang 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(9):1090-1091
The crystal structure of the title complex, [Cd(C20H25N2O2)Cl], reveals a hydrogen‐bonded dimer composed of neutral molecules. The CdII center is five‐coordinated by two O atoms of the pendant arms, two nitrogen donors of the 1,5‐diazacyclooctane ring and a chloride anion. The coordination geometry of the complex could be described as a distorted square pyramid. The 1,5‐diazacyclooctane backbone adopts a boat/chair configuration and the two phenol/phenolato groups have a dihedral angle of 101.3 (2)° between them. The coordinated phenolate and phenolic groups of inversion‐related molecules form strong intermolecular O—H?O hydrogen bonds. 相似文献
14.
John Bacsa Hanhua Zhao Kim R. Dunbar 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(12):m561-m564
Two new iron–oxo clusters, viz. di‐μ‐trifluoroacetato‐μ‐oxo‐bis[(2,2′‐bipyridine‐κ2N,N′)(trifluoroacetato‐κO)iron(III)], [Fe2O(CF3CO2)4(C10H8N2)2], and bis(2,2′‐bipyridine)di‐μ3‐oxo‐hexa‐μ‐trifluoroacetato‐bis(trifluoroacetato)tetrairon(III) trifluoroacetic acid solvate, [Fe4O2(CF3CO2)8(C10H8N2)2]·CF3CO2H, contain dinuclear and tetranuclear FeIII cores, respectively. The FeIII atoms are in distorted octahedral environments in both compounds and are linked by oxide and trifluoroacetate ions. The trifluoroacetate ions are either bridging (bidentate) or coordinated to the FeIII atoms via one O atom only. The fluorinated peripheries enhance the solubility of these compounds. Formal charges for all the Fe centers were assigned by summing valences of the chemical bonds to the FeIII atom. 相似文献
15.
E Yang Rong‐Qiang Zhuang Jian‐Xin Chen 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(12):m612-m613
The title complex, {[Cd(C8H11O4)2(C10H8N2)(H2O)]·H2O}n, consists of linear chains formed through 4,4′‐bipyridine ligands linking seven‐coordinated CdII ions. Each CdII ion is in a distorted pentagonal–bipyramidal environment, coordinated by one water ligand, two 4‐carboxycyclohexane‐1‐carboxylate ligands and one bridging 4,4′‐bipyridine ligand to generate linear chains. The water molecules and the Cd atom on one side, and the 4,4′‐bipyridine unit on the other, are bisected by two sets of twofold axes. The carboxylate group of the 4‐carboxycyclohexane‐1‐carboxyl ligand chelates a CdII ion, while the (protonated) carboxyl group forms hydrogen bonds with adjacent chains, resulting in a layered structure. This is the first reported occurrence of a dicarboxycyclohexane ligand exhibiting a non‐bridging coordination mode. 相似文献
16.
Alexander J. Blake Vito Lippolis Martin Schrder 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(1):o100-o102
The reaction of 1‐thia‐4,7‐diazacyclononane with bromoacetyl bromide in CHCl3 affords the unexpected salt 4‐(2‐bromoacetyl)‐8‐oxo‐1‐thionia‐4,7‐diazabicyclo[5.2.2]undecane bromide, C10H16BrN2O2S+·Br−. Two units of the salt are linked by S⋯Br contacts about a crystallographic inversion centre, thus forming dimers that are linked by Br⋯Br contacts into extended ribbons. S⋯O contacts between these ribbons generate a two‐dimensional sheet. 相似文献
17.
Kaliyamoorthy Panneerselvam Tian‐Huey Lu Ta‐Yung Chi Shu‐Fang Tung Chung‐Sun Chung 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):e128-e129
The crystal structure of the title compound, [CoCl(C18H37N4O2){ZnCl3}], has been determined by X‐ray diffraction.C‐meso‐5,5,7,12,12,14‐Hexamethyl‐1,4,8,11‐tetraazacyclotetradecane‐N‐acetate acts as a bridging ligand to coodinate with CoIII and ZnII ions. The CoIII ion is six‐coordinate in a nearly octahedral environment provided by one Cl atom, four N atoms of the bridging ligand, and one O atom. The ZnII ion is four‐coordinate in a distorted tetrahedral environment completed by three Cl atoms and an O atom of the bridging ligand. 相似文献
18.
Mustafa OdabasÛoglu igdem Albayrak Orhan Büyükgüngr Peter Lnnecke 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(11):o616-o619
The title compounds, 2‐{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa‐3,5‐dien‐1(2H)‐one, C11H15NO4, (I), 6‐hydroxy‐2‐{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa‐3,5‐dien‐1(2H)‐one, C11H15NO5, (II), and 6‐methoxy‐2‐{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa‐3,5‐dien‐1(2H)‐one, C12H17NO5, (III), adopt the keto–amine tautomeric form, with the formal hydroxy H atom located on the N atom, and the NH group and oxo O atom display a strong intramolecular N—H⋯O hydrogen bond. The N—H⋯O hydrogen‐bonded rings are almost planar and coupled with the cyclohexadiene rings. The carbonyl O atoms accept two other H atoms from the alcohol groups of adjacent molecules in (I), and one from the alcohol and one from the phenol group in (II), but from only one alcohol H atom in (III). 相似文献
19.
Zhan Shi Ying Hou Jia Hua Guanghua Li Shouhua Feng 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):m337-m338
The solvothermal reaction of zinc(II) acetate with 1,3,5‐benzenetricarboxylic acid and 4,4′‐bipyridine in 1‐butanol and acetic acid solution gives the title complex, [Zn3(C9H3O6)2(C10H8N2)(H2O)2]n. There are two different coordination environments for the Zn atom, namely ZnNO2(H2O) and ZnO4; in the latter case, the Zn atom lies on a twofold symmetry axis. Carboxylate‐bridged Zn3(O2C)6 clusters are connected through 1,3,5‐benzenetricarboxylate and 4,4′‐bipyridine ligands (which lie about inversion centers), yielding a three‐dimensional framework. 相似文献
20.
Christopher B. Smith Stephen F. Lincoln Max R. Taylor Kevin P. Wainwright 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):m358-m360
Crystallization of [Cd(S‐thpc12)](ClO4)2·H2O {S‐thpc12 is 1,4,7,10‐tetrakis[(S)‐2‐hydroxypropyl]‐1,4,7,10‐tetraazacyclododecane} in the presence of two equivalents of sodium picrate monohydrate (sodium 2,4,6‐trinitrophenolate monohydrate) diastereoselectively produces a neutral receptor complex, viz. the title compound, Λ‐[Cd(C20H44N4O4)](C6H2N3O7)2·CH3CN. In this complex, two picrate anions hydrogen bond, via their phenolate moieties, to the pendant hydroxyl groups of the receptor which, together with the four N atoms, themselves bond to CdII in an approximately cubic arrangement. One picrate anion hydrogen bonds to all four hydroxyl groups, one of which also acts as the sole hydrogen‐bond donor to the second picrate anion. 相似文献