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1.
Lusbely M. Belandria Asilo J. Mora Gerzon E. Delgado Alexander Briceo 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(2):o88-o91
The title salt, C6H12NO2+·C6H7O4− or ISO+·CBDC−, is an ionic ensemble assisted by hydrogen bonds. The amino acid moiety (ISO or piperidine‐4‐carboxylic acid) has a protonated ring N atom (ISO+ or 4‐carboxypiperidinium), while the semi‐protonated acid (CBDC− or 1‐carboxycyclobutane‐1‐carboxylate) has the negative charge residing on one carboxylate group, leaving the other as a neutral –COOH group. The –+NH2– state of protonation allows the formation of a two‐dimensional crystal packing consisting of zigzag layers stacked along a separated by van der Waals distances. The layers extend in the bc plane connected by a complex network of N—H...O and O—H...O hydrogen bonds. Wave‐like ribbons, constructed from ISO+ and CBDC− units and described by the graph‐set symbols C33(10) and R33(14), run alternately in opposite directions along c. Intercalated between the ribbons are ISO+ cations linked by hydrogen bonds, forming rings described by the graph‐set symbols R66(30) and R42(18). A detailed analysis of the structures of the individual components and the intricate hydrogen‐bond network of the crystal structure is given. 相似文献
2.
Alessandra Forni Julieta Gradinaru 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(6):o342-o344
The structure of the title S‐alkylated isothiosemicarbazide, C12H15N3OS, was determined by single‐crystal diffractometry and compared with the structures of other compounds containing the S‐alkylthiosemicarbazide moiety. Such structures cluster into two groups, according to the different orientation of the –SR group with respect to the hydrazine N atom of the thiosemicarbazide. The cis arrangement is preferred by most molecules in the solid state, in spite of the possibility of intramolecular N—H?N interactions in the opposite orientation. 相似文献
3.
Daniel E. Lynch Ian McClenaghan 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(11):o642-o644
The structures of the title compounds, C16H14N4, (I), and C15H14N4, (II), respectively, have been determined, and their molecular packing arrangements compared. Both are essentially flat molecules, with respective dihedral angles between the quinoline and heterocyclic rings of 19.0 (1) and 8.5 (2)°. The pyridyl derivative, (I), packs in a P21/c unit cell, while in the pyrrolyl compound, (II), the molecules pack in Pca21 and form a crinkled ribbon arrangement through the association of pyrrole NH groups with the quinoline N atoms. 相似文献
4.
Maciej Kubicki Pawe Wagner 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(8):o509-o511
The only specific interactions that influence the crystal packing of the title compound, C15H17ClN4O2, are weak C—H⋯N and C—H⋯Cl hydrogen bonds, even though there is a possibility of, for example, π–π stacking or halogen bonding. The dihedral angle between the mean planes of the imidazole and benzene rings is 59.82 (5)°. The length of the C—N bond connecting the imidazole and piperidine fragments is correlated with the degree of pyramidalization of the piperidine N atom. 相似文献
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Serkan Soylu Murat Ta Hanife Saraolu Hümeyra Bat Nezihe alkan Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):o702-o704
In the title compounds, C18H20N2O2, (I), and C14H11N3O4·0.5H2O, (II), respectively, the oxime groups have an E configuration. In (I), the molecules exist as polymers bound by intermolecular C—H⋯O and O—H⋯N hydrogen bonds around inversion centres. In (II), intermolecular OW—H⋯N, OW—H⋯O and O—H⋯OW interactions stabilize the molecular packing. 相似文献
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Yao‐Cheng Shi Bei‐Bei Zhu Chun‐Xia Sui 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(12):m577-m580
Molecules of 1‐acetyl‐3‐ferrocenyl‐5‐methyl‐1H‐pyrazole, [Fe(C5H5)(C11H11N2O)], form a centrosymmetric dimer generated by a combination of one C—H⋯π(pyrazole) and one C—H⋯π(cyclopentadienyl) interaction. The dimers are linked by C—H⋯π interactions, involving the pyrazole rings as acceptors, into layers parallel to (10). Molecules of 1‐acetyl‐5‐ferrocenyl‐3‐(2‐pyridyl)‐1H‐pyrazole, [Fe(C5H5)(C15H12N3O)], are linked by C—H⋯O interactions into a chain running in the [010] direction. Two chains of this type passing through each unit cell are connected by O⋯π(pyridyl) interactions into an [010] double chain. 相似文献
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Christopher S. Frampton Tao Zhang Gaia A. Scalabrino Neil Frankish Helen Sheridan 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(8):o323-o326
The title molecular salt, C8H12N+·C26H21O3−, contains a dimeric indane pharmacophore that demonstrates potent anti‐inflammatory activity. The indane group of the anion exhibits some disorder about the α‐C atom, which appears common to many structures containing this group. A model to account for the slight disorder was attempted, but this was deemed unsuccessful because applying bond‐length constraints to all the bonds about the α‐C atom led to instability in the refinement. The absolute configuration was determined crystallographically as S,S,S by anomalous dispersion methods with reference to both the Flack parameter and Bayesian statistics on Bijvoet differences. The configuration was also determined by an a priori knowledge of the absolute configuration of the (1S)‐1‐phenylethanaminium counter‐ion. The molecules pack in the crystal structure to form an infinite two‐dimensional hydrogen‐bond network in the (100) plane of the unit cell. 相似文献
10.
Jnos Kovcs Nra Balzsdi Szab Zoltn Nagy Krisztina Ludnyi Gyrgy Keglevich 《Heteroatom Chemistry》2005,16(5):320-326
Novel 7‐phosphanorbornene derivatives, such as 4, 5, 10 , and 11 were synthesized utilizing 1‐phenyl‐2‐methyl‐2,5‐dihydro‐1H‐phosphole oxide ( 1 ) and 1‐cyclohexyl‐3‐methyl‐2,5‐dihydro‐1H‐phosphole oxide ( 7 ) as the starting materials. Products 4 and 10 were prepared by trapping the corresponding phosphole oxide intermediates ( 3 and 9 , respectively) by N‐phenylmaleimide, while 5 and 11 were obtained by the dimerization of 3 and 9 , respectively. The trapping reaction was studied in details; on one hand, bromo‐2,3‐dihydro‐1H‐phosphole oxides ( 6‐1 and 6‐2 ) were pointed out as the intermediates, on the other hand, the trapping reaction was optimized. Bri‐ dged P‐heterocycles 4, 5, 10 , and 11 were tested in the fragmentation‐related phosphorylation of methanol. Hydrogenation of phosphanorbornenes 4 and 5 led to the corresponding phosphanorbornanes ( 12 and 14 , respectively) and to a reductive type of retro cycloaddition. © 2005 Wiley Periodicals, Inc. Heteroatom Chem 16:320–326, 2005; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20097 相似文献
11.
Bifunctionalized 1 H‐Phosphirene and g1‐1‐Phosphaallene Tungsten Complexes The tungsten(0) complex [{(Me3Si)2HCPC(Ph)=N}W(CO)5] 1 reacts upon heating with acetylene derivatives 2 a–d in toluene to form benzonitrile and the complexes [{(Me3Si)2HCPC(R)=COEt} · W(CO)5] 5 a–d ( 5 a : R = SiMe3; 5 b : R = SiPh3; 5 c : R = SnMe3; 5 d : R = SnPh3) and [{(Me3Si)2HCP=C=C(OEt)R} · W(CO)5] 6 a, b ( 6 a : R = SnMe3; 6 b : R = SnPh3), which have been isolated by chromatography; complexes 5 c and 6 a have been characterized as mixtures. Spectroscopic and mass spectrometric data are discussed. The crystal structure of the compound 5 a was determined by X‐ray single crystal structure analysis ( 5 a : space group P21/n, Z = 4, a = 977.6(2) pm, b = 1814.6(4) pm, c = 1628.0(4) pm, β = 93.95(2)°). 相似文献
12.
Heng‐Shan Dong Yan‐Fei Wang Guo‐Liang Shen Bin Quan Wang‐Jun Dong 《Journal of heterocyclic chemistry》2012,49(1):149-153
Some new compounds (E)‐3‐aryl‐1‐(5‐methyl‐1‐p‐tolyl‐1H‐1,2,3‐triazol‐4‐yl)‐prop‐2‐en‐1‐ones 5a–e were prepared by 1‐(5‐methyl‐1‐p‐tolyl‐1H‐1,2,3‐triazol‐4‐yl)‐ethanone and various aromatic aldehydes. Then one pot reaction was happened by compounds 5a–e with hydrazine hydrate in acetic acid or propionic acid, respectively, to give the title compounds 1acyl‐5‐aryl‐3‐(5‐methyl‐1‐p‐tolyl‐1H‐1,2,3‐triazol‐4‐yl)‐4,5‐dihydro‐1H‐pyrazoles 6a–i . All structures were established by MS, IR, CHN, 1H‐NMR and 13C‐NMR spectral data. J. Heterocyclic Chem., (2012). 相似文献
13.
The reaction of 1-phenyl-3-methyl-4-benzoyl-2,5-dihydro-1H-pyrazol-5-one (PMBP) and methyldithiocarbazate (mdtc) in methanol results in formation of a yellow crystalline solid, adduct of 1-phenyl-3-methyl-4benzoyl-2,5-dihydro-lH-pyrazol-5-one and methyldithiocarbazate. When the yellow solids were dissolved in a mixture of methanol and ether (1:4), a red crystal, which is an oxidation product of the former, was obtained by allowing solvent to evaporate for a few days at room temperature. The X-ray analysis of the red crystal indicates that it is a novel disulfide with a special structure like a “U” conformation in the solid state. 相似文献
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Fluorinated phenethyl bromides 1,2 , and 3 , prove to be totally inert under Ritter reaction conditions in the presence of either SnCl4 or AgNO3, due to the strong deactivation by the gem‐difluoro unit. Subjecting 2‐bromo‐1‐fluoro‐1‐phenylethane to SnCl4 in MeCN at elevated temperatures led to formation of 2‐methyl‐4‐phenyl‐4,5‐dihydrooxazole. 相似文献
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A series of novel (Z)‐1‐tert‐butyl (or phenyl)‐2‐(1H‐1,2,4‐triazol‐1‐yl)‐ethanone O‐[2,4‐dimethylthiazole (or 4‐methyl‐1,2,3‐thiadiazole) ?5‐carbonyl] oximes 5a – 5c and (1Z, 3Z)‐4,4‐dimethyl‐1‐substitutedphenyl‐2‐(1H‐1,2,4‐triazol‐1‐yl)‐pent‐1‐en‐3‐one O‐[2,4‐dimethylthiazole (or 4‐methyl‐1,2,3‐thiadiazole)‐5‐carbonyl] oximes 6a – 6e were synthesized by the condensations of (Z)‐1‐tert‐butyl (or phenyl)‐2‐(1H‐1,2,4‐triazol‐1‐yl)‐ethanone oximes 3 or (1Z, 3Z)‐4,4‐dimethyl‐1‐substitutedphenyl‐2‐(1H‐1,2,4‐triazol‐1‐yl)‐pent‐1‐en‐3‐one oximes 4 with 2,4‐dimethylthiazole‐5‐carbonyl chloride or 4‐methyl‐1,2,3‐thiadiazole‐5‐carbonyl chloride in the basic condition. Their structures were confirmed by IR, 1H NMR, mass spectroscopy, and elemental analyses. The results of preliminary bioassays showed the title compounds 5 and 6 exhibited moderate to good fungicidal activities. For example, compound 6c possessed 86.4% inhibition against Fusarium oxysporum, and compound 6b exhibited 86.4 and 100% inhibition against Fusarium oxysporum and Cercospora arachidicola Hori at the concentration of 50 mg/L, respectively. 相似文献
18.
Ivn Brito Aldo Mundaca Alejandro Crdenas Matías Lpez‐Rodríguez 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(10):o606-o608
In the title disulfide, C12H8N6O2S2, all bond lengths and angles are within normal ranges, and the molecules are linked into centrosymmetric R22(20) dimers by simple C—H...N interactions. Weak intermolecular C—H...π(arene) and π–π interactions, involving the benzene CH groups and the benzene rings, and the pyridine rings, respectively, further stabilize and reinforce the crystal structure. 相似文献
19.
Fatima Al‐Omran Nouria Al‐Awadl Osama Yousef Mohamed Hilmy Elnagdi 《Journal of heterocyclic chemistry》2000,37(1):167-170
Condensation of 1‐arylhydrazono‐1‐benzotriazol‐1‐yl 2‐propanones ( 5a‐c ) with DMF DMA afforded 1‐aryl‐3‐benzotriazol‐1‐yl‐1,4‐dihydropyridazine‐4‐ones ( 8a‐c ). While condensation of 1‐functionally substituted methylbenzotriazoles 3b,c with 2‐arylhydrazono‐3‐oxoarylpropanal 13a,b give 3‐aroyl‐5‐(benzo‐triazolyl‐1‐yl)‐1,6‐dihydro‐1‐phenylpyridazine‐6‐ones and 6‐imines 14a‐d. 相似文献
20.
The reaction of substituted phenyl isocyanates with 2‐amino‐2‐phenylpropanenitrile and 2‐amino‐2‐(4‐nitrophenyl)propanenitrile has been used to prepare substituted 1‐(1‐cyanoethyl‐1‐phenyl)‐3‐phenylureas. In anhydrous phosphoric acid the first products to be formed from 1‐(1‐cyanoethyl‐1‐phenyl)‐3‐phenylureas are phosphates of 4‐methyl‐4‐phenyl‐2‐phenylimino‐5‐imino‐4,5‐dihydro‐1,3‐oxazoles, which on subsequent hydrolysis give the respective ureidocarboxylic acids. On prolongation of the reaction time, the phosphates of 4‐methyl‐4‐phenyl‐2‐phenylimino‐5‐imino‐4,5‐dihydro‐1,3‐oxazoles rearrange to give phosphates of 5‐methyl‐4‐imino‐3,5‐diphenylimidazolidin‐2‐ones, and these are subsequently hydrolysed to the respective substituted 5‐methyl‐3,5‐diphenylimidazolidin‐2,4‐diones. The ureidocarboxylic acids were also prepared by alkaline hydrolysis of 5‐methyl‐3,5‐diphenylimidazolidin‐2,4‐diones. The 5‐methyl‐3,5‐diphenylimidazolidin‐2,4‐diones and ureidocarboxylic acids were characterised by their 1H and 13C NMR spectra. Structure of the 5‐methyl‐5‐(4‐nitrophenyl)‐3‐phenylimidazolidine‐2,4‐dione was verified by X‐ray diffraction. The alkaline hydrolysis of individual imidazolidine‐2,4‐diones was studies spectrophoto‐metrically in sodium hydroxide solutions at 25 °C. The rate‐limiting step of the base catalysed hydrolysis consists in decomposition of the tetrahedral intermediate. The reaction is faster if electron‐acceptor sub‐stituents are present in the 3‐phenyl group of imidazolidine‐2,4‐dione cycle. The pKa values of individual 5‐methyl‐3,5‐diphenylimidazolidine‐2,4‐diones have been determined kinetically. 相似文献