Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(Z)-4-Chloro-N-(1-{2-[3-(4-chloro-benzoyl)ureido]eth-yl}imidazolidin-2-yl-idene)benzamide.

ABSTRACT: The title compound, C(20)H(19)Cl(2)N(5)O(2)S, was obtained from the reaction of 4-chloro-benzoyl isothio-cyanate with diethyl-ene-triamine. The imidazolidine ring is slightly twisted with an N-C-C-N torsion angle of 15.4?(4)°, while the thio-urea moiety maintains its trans-cis geometry. The mol-ecule is stabilized by intramolecular N-H?O hydrogen bonds. The crystal structure features N-H?O, N-H?S and C-H?O hydrogen bonds and ?-? interactions between benzene rings with a centroid-centroid distance of 3.607?(3)?Å.

SUBMITTER: Adan D

PROVIDER: S-EPMC3394018 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(Z)-4-Chloro-N-(1-{2-[3-(4-chloro-benzoyl)ureido]eth-yl}imidazolidin-2-yl-idene)benzamide.

Adan Dalina D Sapari Suhaila S Halim Siti Nadiah SN Yamin Bohari M BM

Acta crystallographica. Section E, Structure reports online 20120627 Pt 7

The title compound, C(20)H(19)Cl(2)N(5)O(2)S, was obtained from the reaction of 4-chloro-benzoyl isothio-cyanate with diethyl-ene-triamine. The imidazolidine ring is slightly twisted with an N-C-C-N torsion angle of 15.4 (4)°, while the thio-urea moiety maintains its trans-cis geometry. The mol-ecule is stabilized by intramolecular N-H⋯O hydrogen bonds. The crystal structure features N-H⋯O, N-H⋯S and C-H⋯O hydrogen bonds and π-π interactions between benzene rings with a centroid-centroid distanc ...[more]

PMID: 22798883

Similar Datasets

2-[1-(1-Phenyl-eth-yl)imidazolidin-2-yl-idene]malononitrile.

Project description:In the title compound, C(14)H(14)N(4), the imidazolidine moiety is nearly planar, having an N-C-N-C torsion angle of 4.43?(3)°. The crystal structure is characterized by classical N-H?N hydrogen bonds, which form inversion dimers.

| S-EPMC3344140 | biostudies-literature

2,4-Di-chloro-N-[eth-yl(2-hy-droxy-eth-yl)carbamo-thio-yl]benzamide.

Project description:In the title compound, C12H14Cl2N2O2S, the mol-ecule adopts a cis conformation with respect to the di-chloro-benzoyl group against the thiono group about the C-N bond. However, the di-chloro-benzene group and the thio-urea moiety are twisted by 75.41?(8)°. An intra-molecular N-H?O hydrogen bond occurs between the amido H atom and hydroxyl O atom. In the crystal, O-H?S and O-H?O hydrogen bonds link the molecules, forming chains along the b-axis direction.

| S-EPMC3914078 | biostudies-literature

1-(3-Chloro-phen-yl)-3-(1-p-tolyl-imidazolidin-2-yl-idene)urea.

Project description:In the crystal structure of the title compound, C(17)H(17)ClN(4)O, the existence of only one 2-imino-oxo of the five possible N-amino-imino/O-keto-hydr-oxy tautomers is observed and the dihedral angle between the aromatic rings is 29.78 (11)°. The mol-ecular conformation is stabilized by intra-molecular C-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, in each case generating a six-membered ring. In the crystal structure, the glide-plane-related mol-ecules are linked into C(4) amide chains by inter-molecular N-H⋯O hydrogen bonds, and an inter-molecular C-H⋯O link also occurs.

| S-EPMC2967957 | biostudies-literature

Crystal structure of 4-chloro-N-[2-(piperidin-1-yl)eth-yl]benzamide monohydrate.

Project description:In the title compound, C14H19ClN2O2·H2O, the piperdine ring adopts a chair conformation. The dihedral angle between the mean plane of the piperidine ring and that of the phenyl ring is 41.64 (1)°. In the crystal, mol-ecules are linked by O-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds involving the water mol-ecule, forming double-stranded chains propagating along [010].

| S-EPMC4331843 | biostudies-literature

(4-Chloro-benzoyl)(2-eth-oxy-7-methoxy-naphthalen-1-yl)methanone.

Project description:In the title compound, C(20)H(17)ClO(3), the naphthalene and benzene rings form an inter-planar angle of 83.30?(8)°. The conformation around the central C=O group is such that the C=O bond vector forms a larger angle to the plane of the naphthalene ring than to the plane of the benzene ring, viz. 55.8?(2)° versus 15.8?(2)°. The 4-chloro-phenyl groups form a centrosymmetric ?-? inter-action, with a centroid-centroid distance of 3.829?(1)?Å and a lateral offset of 1.758?Å. An inter-molecular C-H?O inter-action is formed between the 4-chloro-phenyl group and the O atom of a neighbouring meth-oxy group, and two very weak C-H?? contacts are present.

| S-EPMC2968497 | biostudies-literature

1,2-Bis(N'-benzoyl-thio-ureido)-4-chloro-benzene.

Project description:In the title compound, C(22)H(17)ClN(4)O(2)S(2), both benzoyl groups are trans to the thiono group across their C-N bonds. The two methyl-ene carbamothioyl formamide fragments of the benzoyl-thio-urea side arms make a dihedral angle of 87.00?(10)°. The mol-ecule is stabilized by intra-molecular N-H?O, N-H?S and C-H?·S hydrogen bonds. In the crystal, mol-ecules are linked by N-H?O and N-H?S inter-molecular hydrogen bonds into zigzag chains along the a axis.

| S-EPMC3120362 | biostudies-literature

N-(3-Bromo-1,4-dioxo-1,4-dihydro-2-naphth-yl)-2-chloro-N-(2-chloro-benzoyl)benzamide.

Project description:The title compound, C(24)H(12)BrCl(2)NO(4), was synthesized from 2-amino-3-bromo-1,4-naphthoquinone and 2-chloro-benzoyl chloride. The crystal structure shows that each of the chloro-phenyl rings is inclined at about 60° to the naphthoquinone ring system. The two chloro-phenyl rings adopt a conformation that ensures that chlorine substituents are anti so as to reduce electronic repulsion. An examination of the packing shows close O⋯Br and Cl⋯Cl contacts of 2.947 (2) and 3.346 (1) Å, respectively. In addition, the molecules are linked by weak intermolecular C-H⋯O and C-H⋯Cl interactions.

| S-EPMC2967943 | biostudies-literature

N'-Benzoyl-N-tert-butyl-2-chloro-N'-{[3-(6-chloro-3-pyrid-ylmethyl)-2-nitrimino-imidazolidin-1-yl]sulfan-yl}benzo-hydrazide.

Project description:In the title compound, C(27)H(27)Cl(2)N(7)O(4)S, the amide groups bearing the N-S group and the tert-butyl group have s-trans conformations. The steric size of the tert-butyl and [(6-chloro-3-pyrid-yl)meth-yl]imidazolidin-2-yl-idene groups cause the 2-chloro-benzoyl group and the benzyol group to be directed away from one another, forming a dihedral angle of 60.62 (17)°. The central N-N bond adopts a gauche conformation with a C-N-N-C torsion angle of -79.1 (2)°.

| S-EPMC2969858 | biostudies-literature

1-Benzoyl-3-[4-(3-benzoyl-thio-ureido)phen-yl]thio-urea.

Project description:The mol-ecule of the title compound, C(22)H(18)N(4)O(2)S(2), lies across a crystallographic inversion centre. The mol-ecule adopts a syn-anti configuration with respect to the positions of the carbonyl groups and terminal phenyl rings relative to the thione S atom across the C-N bond. There are two intra-molecular N-H?O and C-H?S hydrogen bonds within each molecule, resulting in the formation of four six-membered S(6) rings. The central and terminal rings make a dihedral angle of 13.55?(15)°. In the crystal, mol-ecules are linked by inter-molecular C-H?S hydrogen bonds, forming R(2) (2)(14) rings and resulting in zigzag chains.

| S-EPMC3011532 | biostudies-literature

Crystal structure of 6-chloro-5-(2-chloro-eth-yl)-3-(propan-2-yl-idene)indolin-2-one.

Project description:The title compound, C13H13Cl2NO, has a 3-(propan-2-yl-idene)indolin-2-one core with a Cl atom and a chloro-ethyl substituent attached to the aromatic ring. Two atoms of the aromatic ring and the chloro-ethyl substituent atoms are disordered over two sets of sites with a refined occupancy ratio of 0.826 (3):0.174 (3). In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif.

| S-EPMC4571414 | 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