221 research outputs found
1D and 2D NMR studies of 2–(2–(BENZYLOXY)–3–METHOXYPHENYL)–1H–BENZIMIDAZOLEF
The reaction of Benzyl o–vanillin 1 and o–phenylene diamine 2 in dichloromethane produced new benzimidazole, 3. The complete assignments of 3 were made using 1D and 2D NMR including COSY, HMQC and HMBC NMR in CDCl3 and acetone–d6. The coupling constants J are reported in Hertz, and the differences in the peak splittings using both solvents are discusse
1D and 2D NMR studies of BENZYL O–VANILLIN
The reaction of o–vanillin A with benzyl bromide B2 in acetone as the solvent and K2CO3 as a base in the
presence of tetra–n–butylammonium iodide (TBAI) as catalyst formed benzyl o–vanillin, C. The complete
assignments of C using PROTON, APT, DEPT–135, COSY, NOESY, HMQC and HMBC NMR in both CDCl3 and
acetone–d6 are discussed, and the coupling constants J are reported in Hertz (Hz)
1,3-Oxazepane-4,7-Diones Compounds: 1Hand 13CNMR High-Resolution Spectroscopy (1D and 2D)
“Oxazepine” refers to any seven-membered ring containing
an oxygen and nitrogen atom. The 1,3-oxazepine is a branch
of many types of the heterocyclic oxazepine [1–7]. The core
structure of 1,3-oxazepane-4,7diones consists of a sevenmemebred
ring along with two carbonyl group. Over the
years, the syntheses of oxazepine derivatives have been
investigated and documented. The result is important of heterocyclic
compounds having significant biological uses [8–
13]. Recently, we prepared a variety of 1,3-oxazepinediones
in order to study the spectroscopic and liquid crystal
properties [14]. In this paper, we present the structural
elucidation by 1D and 2D NMR experiments of 3-alkyl-
2-(3-hydroxyphenyl)-1,3-oxazepane-4,7-diones with general
formula(HOC6H4)CONCnH2n+1CH-CH(CO)2 (where n =
2, 4, 6, 8, 10, 12, 14, 16, and 18). Here, the hydroxyphenyl
and the terminal alkyl chain are attached to the oxazepane
ring
Ethyl 1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-1H-benzimidazole-5-carboxylate monohydrate
In the title molecule, C19H20N2O4·H2O, the benzimidazole ring system is essentially planar [maximum deviation = 0.013 (11) Å] and is inclined to the 4-methoxyphenyl ring by 30.98 (5)°. In the crystal, O—H⋯O and O—H⋯N hydrogen bonds involving the water molecule link neighbouring molecules, forming a two-dimensional network lying parallel to the bc plane. There are also C—H⋯π and π–π interactions present. The latter involve inversion-related benzimidazole rings with centroid–centroid distances of 3.5552 (8) and 3.7466 (8) Å
(3E,5E)-3,5-Bis(naphthalen-1-ylmethylidene)piperidin-4-one
In the title compound, C27H21NO, the piperidine ring adopts a chair conformation. The mean plane through the piperidine ring makes dihedral angles of 49.27 (5) and 63.07 (5)° with the naphthalene ring systems. In the crystal, molecules are linked into dimers via pairs of intermolecular C—H⋯O interactions, generating ten-membered R
2
2(10) ring motifs. C—H⋯π interactions further stabilize the crystal structure
(E)-6-Bromo-3-{2-[2-(2-methoxybenzylidene)hydrazinyl]-1,3-thiazol-4-yl}-2H-chromen-2-one
In the title compound, C20H14BrN3O3S, the molecule adopts an E configuration about the central C=N double bond. The chromene ring system and the thiazole ring are approximately planar [maximum deviations = 0.029 (3) and 0.007 (3) Å, respectively]. The chromene ring system is inclined at angles of 7.37 (12) and 13.90 (13)° with respect to the thiazole and benzene rings, respectively, while the thiazole ring makes a dihedral angle of 12.58 (15)° with the benzene ring. In the crystal, molecules are connected by N—H⋯O hydrogen bonds, forming C(8) supramolecular chains along the c axis
(E)-6-Bromo-3-{2-[2-(2-chlorobenzylidene)hydrazinyl]thiazol-5-yl}-2H-chromen-2-one dimethyl sulfoxide monosolvate
In the title compound C19H11N3O2SClBr·C2H6OS, the molecule adopts an E configuration about the central C=N double bond. The chromene ring system and the thiazole ring are approximately planar, with maximum deviations of 0.027 (2) and 0.003 (1) Å, respectively. The central thiazole ring makes dihedral angles of 21.82 (9) and 5.88 (7)° with the chloro-substituted phenyl ring and the chromene ring, respectively. In the crystal, molecules are connected via N—H⋯O, N—H⋯S and C—H⋯O hydrogen bonds, forming supramolecular chains along the c axis. An intramolecular C—H⋯O hydrogen bond occurs. π–π interactions are observed between the thiazole and phenyl rings [centroid–centroid distance = 3.6293 (10) Å]. A short Br⋯Cl contact of 3.37 (6) Å also occurs
5-[(E)-Benzylidene]-2-hydroxy-10-methyl-8-phenyl-3,10-diazahexacyclo[10.7.1.13,7.02,11.07,11.016,20]henicosa-1(19),12(20),13,15,17-pentaen-6-one ethanol 0.25-solvate 0.6-hydrate
In the title compound, C33H28N2O2·0.25C2H6O·0.6H2O, the piperidone ring adopts a chair conformation and the pyrrolidine ring adopts an envelope conformation. The dihedral angle between the two phenyl rings is 70.83 (16)°. One of the N atoms of the organic molecule is disordered over two positions in a 0.52 (4):0.48 (4) ratio and the two solvent molecules are partially occupied and show high displacement parameters. In the crystal, molecules are connected by intermolecular O—H⋯O and C—H⋯O hydrogen bonds, forming a three-dimensional network
4-Methyl-2-oxo-2H-chromen-7-yl 4-fluorobenzenesulfonate
In the asymmetric unit of the title compound, C16H11FO5S, the 2H-chromene ring is essentially planar, with a maximum deviation of 0.040 (2) Å. The dihedral angle between the 2H-chromene ring and the 4-fluorophenyl ring is 2.17 (8)°. One of the sulfonamide O atoms is approximately coplanar with the benzene ring [C—C—S—O torsion angle = 166.00 (14)°], whereas the other O atom lies well below the plane [C—C—S—O = −61.35 (17)°]. In the crystal, molecules are connected by weak C—H⋯O hydrogen bonds, forming two-dimensional networks parallel to the ac plane
(E)-3-(2-{2-[1-(3-Hydroxyphenyl)ethylidene]hydrazinyl}-1,3-thiazol-4-yl)-2H-chromen-2-one
In the title compound, C20H15N3O3S, the thiazole ring is approximately planar, with a maximum deviation of 0.003 (1) Å, and makes dihedral angles of 7.44 (6) and 1.88 (6)° with the hydroxy-substituted phenyl ring and the pyran ring, respectively. The hydroxyl group is disordered over two sets of sites, with an occupancy ratio of 0.567 (3):0.433 (3). In the crystal, the major disorder component molecules are connected via bifurcated (three-centre) O—H⋯O and C—H⋯O hydrogen bonds, generating R
1
2(6) motifs and resulting in supramolecular chains along the a axis. In the minor occupancy component, however, molecules are connected via C—H⋯O hydrogen bonds, forming supramolecular chains along the b axis. Furthermore, the crystal structure is stabilized by π–π interactions between the thiazole rings [centroid–centroid distance = 3.5476 (7) Å]
- …