Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-Benzyl-isatin.

ABSTRACT: In the title compound, C(15)H(11)NO(2), two C-H?O hydrogen bonds are observed in the crystal structure, as well as ?-? stacking with a centroid-centroid distance of 3.623?(2)?Å. The planarity of the two ring systems is illustrated by very small deviations of all the atoms from these planes [largest deviations = 0.003?(3) and 0.010?(3)?Å for the phenyl and fused-benzene rings, respectively]. The dihedral angle between these two planes is 77.65?(9)°.

SUBMITTER: Schutte M

PROVIDER: S-EPMC3297848 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

N-Benzyl-isatin.

Schutte M M Visser H G HG Roodt A A Braband H H

Acta crystallographica. Section E, Structure reports online 20120217 Pt 3

In the title compound, C(15)H(11)NO(2), two C-H⋯O hydrogen bonds are observed in the crystal structure, as well as π-π stacking with a centroid-centroid distance of 3.623 (2) Å. The planarity of the two ring systems is illustrated by very small deviations of all the atoms from these planes [largest deviations = 0.003 (3) and 0.010 (3) Å for the phenyl and fused-benzene rings, respectively]. The dihedral angle between these two planes is 77.65 (9)°. ...[more]

PMID: 22412651

Similar Datasets

Benzyl 3-[(E)-benzyl-idene]dithio-carbazate.

Project description:Crystals of the title compound, C(15)H(14)N(2)S(2), were obtained from a condensation reaction of benzyl dithio-carbazate and benzaldehyde. The mol-ecule assumes an E configuration about the N=C double bond. The phenyl ring of the thio-ester group is nearly perpendicular to the dithio-carbazate plane, with a dihedral angle of 84.60 (5)°. In the crystal structure, inter-molecular N-H⋯S hydrogen bonding links adjacent mol-ecules to form a centrosymmetric supra-molecular dimer.

| S-EPMC2961347 | biostudies-literature

Benzyl N'-(2-chloro-benzyl-idene)hydrazinecarbodithio-ate.

Project description:The asymmetric unit of the title compound, C(15)H(13)ClN(2)S(2), contains two independent mol-ecules, which are linked into a pseudo-centrosymmetric dimer by inter-molecular N-H⋯S hydrogen bonds. The aromatic rings form dihedral angles of 67.06 (3) and 81.85 (2)° in the two independent mol-ecules.

| S-EPMC2960048 | biostudies-literature

Benzyl 3-[(E)-2-nitro-benzyl-idene]dithio-carbazate.

Project description:The title compound, C(15)H(13)N(3)O(2)S(2), was obtained from a condensation reaction of benzyl dithio-carbazate and 2-nitro-benzaldehyde. In the mol-ecule, the nearly planar dithio-carbazate fragment [r.m.s deviation = 0.0264?Å] is oriented at dihedral angles of 7.25?(17) and 74.09?(9)°with respect to the two benzene rings. The nitro group is twisted by a dihedral angle of 22.4?(7)° to the attached benzene ring. The nitro-benzene ring and dithio-carbazate fragment are located on the opposite sides of the C=N bond, showing an E configuration. In the crystal, mol-ecules are linked via inter-molecular N-H?S hydrogen bonds, forming centrosymmetric supra-molecular dimers. Weak C-H?? inter-action is also observed in the crystal structure.

| S-EPMC3213549 | biostudies-literature

9-Benzyl-6-benzyl-sulfanyl-9H-purin-2-amine.

Project description:In the title compound, C19H17N5S, the dihedral angles between the purine ring system (r.m.s. deviation = 0.009 Å) and the S-bound and methyl-ene-bound phenyl rings are 74.67 (8) and 71.28 (7)°, respectively. In the crystal, inversion dimers linked by pairs of N-H⋯N hydrogen bonds generate R 2 (2)(8) loops. C-H⋯N inter-actions link the dimers into (100) sheets.

| S-EPMC3998501 | biostudies-literature

Benzyl-sulfamide.

Project description:THE CRYSTAL OF THE TITLE COMPOUND [SYSTEMATIC NAME: 4-(benzyl-amino)-benzene-sulfonamide], C(13)H(14)N(2)O(2)S, displays a hydrogen-bonded framework structure. Mol-ecules are doubly N-H⋯O hydrogen bonded to one another via their NH(2) groups and sulfonyl O atoms. These inter-actions generate a hydrogen-bonded ladder structure parallel to the a axis, which contains fused R(2) (2)(8) rings. The NH group serves as the hydrogen-bond donor for a second set of inter-molecular N-H⋯O=S inter-actions.

| S-EPMC3120398 | biostudies-literature

Benzyl-tris-[2-(di-benzyl-amino)-eth-yl]ammonium iodide.

Project description:In the title quaternary ammonium salt, C55H61N4 (+)·I(-), all three N,N-di-benzyl-ethanamine, -(CH2)2N(CH2C6H5)2, groups have different conformations. The N-C-C-N torsion angles are significantly different [89.86?(13), 162.61?(10) and 175.70?(10)°] and the dihedral angles between the phenyl rings in these groups are different as well [58.21?(4), 43.73?(4) and 76.72?(5)°]. In the crystal, the I(-) anions fill empty spaces between the bulky cations. The cations and anions are linked by weak C-H?I inter-actions, forming a chain along [110].

| S-EPMC3914047 | biostudies-literature

Beyond benzyl grignards: facile generation of benzyl carbanions from styrenes.

Project description:Benzylic functionalization is a convenient approach towards the conversion of readily available aromatic hydrocarbon feedstocks into more useful molecules. However, the formation of carbanionic benzyl species from benzyl halides or similar precursors is far from trivial. An alternative approach is the direct reaction of a styrene with a suitable coupling partner, but these reactions often involve the use of precious-metal transition-metal catalysts. Herein, we report the facile and convenient generation of reactive benzyl anionic species from styrenes. A Cu(I)-catalyzed Markovnikov hydroboration of the styrenic double bond by using a bulky pinacol borane source is followed by treatment with KOtBu to facilitate a sterically induced cleavage of the C-B bond to produce a benzylic carbanion. Quenching this intermediate with a variety of electrophiles, including CO(2), CS(2), isocyanates, and isothiocyanates, promotes C-C bond formation at the benzylic carbon atom. The utility of this methodology was demonstrated in a three-step, two-pot synthesis of the nonsteroidal anti-inflammatory drug (±)-flurbiprofen.

| S-EPMC4490829 | biostudies-literature

Benzyl (E)-3-(4-meth-oxy-benzyl-idene)dithio-carbazate.

Project description:The title compound, C(16)H(16)N(2)OS(2), was obtained from a condensation reaction of benzyl dithio-carbazate and 4-meth-oxy-benzaldehyde. In the mol-ecule, the meth-oxy-phenyl ring and dithio-carbazate fragment are located on opposite sides of the C=N double bond, showing an E configuration. The dithio-carbazate fragment is approximately planar (r.m.s. deviation = 0.0052?Å); its mean plane is oriented at dihedral angles of 8.19?(15) and 85.70?(13)°, respectively, to the meth-oxy-phenyl and phenyl rings. Inter-molecular N-H?S hydrogen bonds and weak C-H?? inter-actions are observed in the crystal structure.

| S-EPMC3247410 | biostudies-literature

Time course of Arabidopsis seedlings treated with 6-Benzyl adenine

Project description:Time course of Arabidopsis seedlings treated with 6-Benzyl adenine dissolved in diluted KOH for 15 min or 2 hours Keywords: other

2005-04-03 | GSE1766 | GEO

1-Benzyl-3,5-bis-(4-chloro-benzyl-idene)piperidin-4-one.

Project description:The title compound, C(26)H(21)Cl(2)NO, crystallizes with two symmetry-independent mol-ecules (A and B) in the asymmetric unit. In both mol-ecules, the central heterocyclic ring adopts a sofa conformation. The dihedral angles between the planar part of this central heterocyclic ring [maximum deviations of 0.011?(1) and 0.036?(1)?Å in mol-ecules A and B, respectively] and the two almost planar [maximum deviations of 0.020?(1) and 0.008?(1)?Å in A and 0.007?(1) and 0.011?(1) in B] side-chain fragments that include the aromatic ring and bridging atoms are 20.1?(1) and 31.2?(1)° in mol-ecule A, and 26.4?(1) and 19.6?(1)° in mol-ecule B. The dihedral angles between the planar part of the heterocyclic ring and the benzyl substituent are 79.7?(1) and 53.2?(1)° in mol-ecules A and B, respectively. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the two independent mol-ecules into dimers.

| S-EPMC3120573 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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