Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N'-[(E)-4-Bromo-benzyl-idene]-2-(4-isobutyl-phen-yl)propanohydrazide.

ABSTRACT: The asymmetric unit of the title compound, C(20)H(23)BrN(2)O, contains two independent mol-ecules (A and B), in which the orientations of the 4-isobutyl-phenyl units are different. The dihedral angle between the two benzene rings is 88.45?(8)° in mol-ecule A and 89.87?(8)° in mol-ecule B. Mol-ecules A and B are linked by a C-H?N hydrogen bond. In the crystal, mol-ecules are linked into chains running along the a axis by inter-molcular N-H?O and C-H?O hydrogen bonds. The crystal structure is further stabilized by C-H?? inter-actions. The presence of pseudosymmetry in the structure suggests the higher symmetry space group Pbca. However, attempts to refine the structure in this space group resulted in a disorder model with high R (0.097) and wR (0.257) values. The crystal studied was an inversion twin with a 0.595?(4):0.405?(4) domain ratio.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2969560 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N'-[(E)-4-Bromo-benzyl-idene]-2-(4-isobutyl-phen-yl)propanohydrazide.

Fun Hoong-Kun HK Quah Ching Kheng CK Sujith K V KV Kalluraya B B

Acta crystallographica. Section E, Structure reports online 20090507 Pt 6

The asymmetric unit of the title compound, C(20)H(23)BrN(2)O, contains two independent mol-ecules (A and B), in which the orientations of the 4-isobutyl-phenyl units are different. The dihedral angle between the two benzene rings is 88.45 (8)° in mol-ecule A and 89.87 (8)° in mol-ecule B. Mol-ecules A and B are linked by a C-H⋯N hydrogen bond. In the crystal, mol-ecules are linked into chains running along the a axis by inter-molcular N-H⋯O and C-H⋯O hydrogen bonds. The crystal structure is furt ...[more]

PMID: 21583058

Similar Datasets

(E)-N'-(2-Hydroxy-benzyl-idene)-2-(4-isobutyl-phen-yl)propanohydrazide.

Project description:The title hydrazide compound, C(20)H(24)N(2)O(2), exists in a trans configuration with respect to the acyclic C=N bond and an intra-molecular O-H?N hydrogen bond generates an S(6) ring motif. The mean plane through the formohydrazide unit is essentially planar [maximum deviation = 0.025?(2)?Å], and forms dihedral angles of 24.45?(16) and 87.14?(16)° with the two benzene rings. In the crystal structure, inter-molecular N-H?O and C-H?O hydrogen bonds link neighbouring mol-ecules into extended chains along the c axis, which incorporate R(2) (2)(16) ring motifs. An inter-molecular C-H?? inter-action is also observed.

| S-EPMC2980184 | biostudies-literature

N'-[(E)-4-Chloro-benzyl-idene]-2-(4-isobutyl-phen-yl)propanohydrazide.

Project description:The asymmetric unit of title compound, C(20)H(23)ClN(2)O, consists of two crystallographically independent mol-ecules (A and B) in which the orientations of the 4-isobutyl-phenyl units are different. The isobutyl group of mol-ecule B is disordered over two positions with occupancies of 0.850?(5) and 0.150?(5). The dihedral angle between the two benzene rings is 88.70?(9)° in mol-ecule A and 89.38?(9)° in mol-ecule B. The independent mol-ecules are linked together into chains along [100] by N-H?O and C-H?O hydrogen bonds, and by C-H?? inter-actions. In the chain, N-H?O and C-H?O hydrogen bonds generate R(2) (1)(6) ring motifs. In addition, C-H?N hydrogen bonds are observed. The presence of pseudosymmetry in the structure suggests the higher symmetry space group Pbca but attempts to refine the structure in this space group resulted in high R (0.119) and wR (0.296) values.

| S-EPMC2969596 | biostudies-literature

2-(4-Isobutyl-phen-yl)-N'-[1-(4-nitro-phen-yl)ethyl-idene]propanohydrazide.

Project description:The mol-ecule of the title compound, C(21)H(25)N(3)O(3), exists in a trans configuration with respect to the ethyl-idene unit. The dihedral angle between the two substituted benzene rings is 86.99?(7)°. The nitro group is twisted from the attached benzene ring at an angle of 17.02?(7)°. In the crystal structure, mol-ecules are linked by pairs of N-H?O hydrogen bonds in a face-to-face manner into centrosymmetric dimers. These dimer units are further linked into chains along the c axis by weak C-H?O inter-actions. These chains are stacked along the b axis. The crystal is further stabilized by weak C-H?? inter-actions.

| S-EPMC2968536 | biostudies-literature

(E)-N'-(5-Bromo-2-hy-droxy-benzyl-idene)-2-(4-isobutyl-phen-yl)propano-hydrazide.

Project description:The title compound, C(20)H(23)BrN(2)O(2), containing an ibuprofen core, crystallizes with three independent mol-ecules of similar conformation in the asymmetric unit. In these three mol-ecules, the two benzene rings make dihedral angles of 82.7?(2), 71.2?(2) and 78.0?(3)° with respect to each other. The atoms of the isobutyl groups in two of the mol-ecules are disordered over two positions, with site-occupancy ratios of 0.516?(8):0.484?(8) and 0.580?(8):0.420?(8). In the crystal, mol-ecules are linked by N-H?O, C-H?O and O-H?N hydrogen bonds. Furthermore, C-H?? inter-actions are also observed.

| S-EPMC3414297 | biostudies-literature

{2-[(3-Bromo-benzyl-idene)amino]-5-chloro-phen-yl}(phen-yl)methanone.

Project description:In the title compound, C(20)H(13)BrClNO, the azomethine double bond [C=N = 1.246?(4)?Å] adopts an E conformation. The bromo- and chlorophenyl rings are inclined to one another by 13.70?(11)°, and form dihedral angles of 76.68?(10) and 74.24?(7)°, respectively, with the phenyl ring. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds to form double stranded chains propagating along the b-axis direction.

| S-EPMC3295437 | biostudies-literature

2-{4-[Bis(4-bromo-phen-yl)amino]-benzyl-idene}malono-nitrile.

Project description:In the crystal structure of the title compound, C22H13Br2N3, the two bromo-phenyl rings are rotated out of the plane of the central benzyl-idene ring by 68.7?(1) and 69.3?(1)°. Both cyano substituents are located nearly in the plane of the benzylidene ring, with the mean plane of the methylmalononitrile group being inclined to this ring by 5.8?(1)°. In the crystal, the mol-ecules are linked by weak C-H?N hydrogen bonds into layers parallel to the bc plane.

| S-EPMC4120592 | biostudies-literature

4-[(E)-4-Bromo-benzyl-ideneamino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(21)H(23)BrN(4)S, the 4-bromo-benzyl-idene group is disordered over two orientations with occupancies of 0.504?(5) and 0.496?(5). One of the methyl groups of the isobutyl unit is disordered over two sites with occupancies of 0.751?(19) and 0.249?(19). The benzene rings of the isobutylphenyl and bromo-phenyl (major disorder component) groups form dihedral angles of 71.63?(11) and 21.8?(3)°, respectively, with the triazole ring. In the crystal, centrosymmetrically related mol-ecules exist as centrosymmetric N-H?S hydrogen-bonded dimers.

| S-EPMC2969682 | biostudies-literature

2-(4-Bromo-phen-oxy)propanohydrazide.

Project description:The title compound, C(9)H(11)BrN(2)O(2), is an important inter-mediate for the synthesis of heterocyclic compounds such as azoles, 2,5-disubstituted-1,3,4-oxadiazo-les and 5-substituted 2-mercapto-1,3,4-oxadiazo-les. The bromo-phen-oxy group subtends a dihedral angle of 82.81?(7)° with the plane passing through the propanohydrazide moiety. The crystal structure is stabilized by inter-molecular N-H?O hydrogen bonds that form columns extending along the b axis.

| S-EPMC2968209 | biostudies-literature

4-[(4-Fluoro-benzyl-idene)amino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(21)H(23)FN(4)S, the benzene rings of the isobutyl-phenyl and fluoro-benzene units form dihedral angles of 75.89 (7) and 13.26 (7)°, respectively, with the triazole ring. An intra-molecular C-H⋯S hydrogen-bonding contact generates an S(6) ring motif. In the crystal packing, pairs of N-H⋯S hydrogen bonds link neighbouring mol-ecules into inversion dimers, forming R(2) (2)(8) ring motifs. The crystal structure is further stabilized by C-H⋯π inter-actions.

| S-EPMC2969932 | biostudies-literature

4-Bromo-2-[(E)-(2-{2-[(2-{[(E)-5-bromo-2-hy-droxy-benzyl-idene]amino}-phen-yl)sulfan-yl]ethyl-sulfan-yl}phen-yl)imino-meth-yl]phenol.

Project description:The asymmetric unit of the title compound, C(28)H(22)Br(2)N(2)O(2)S(2), comprises half of a Schiff base ligand, the whole mol-ecule being generated by a crystallographic inversion center located at the mid-point of the C-C bond of the central methyl-ene segment. Intra-molecular O-H?N and O-H?S hydrogen bonds make S(6) and S(5) ring motifs, respectively. In the crystal, there are no significant inter-molecular inter-actions.

| S-EPMC3435662 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data