Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-Benzoyl-N'-phenyl-urea.

ABSTRACT: In the title compound, C(14)H(12)N(2)O(2), the mol-ecular conformation is determined by a strong intra-molecular N-H?O=C hydrogen bond. In the crystal, pairs of mol-ecules are connected by inter-molecular N-H?O=C hydrogen bonds, forming centrosymmetric dimers. No specific inter-actions between dimers could be found.

SUBMITTER: Okuniewski A

PROVIDER: S-EPMC2979815 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

N-Benzoyl-N'-phenyl-urea.

Okuniewski Andrzej A Chojnacki Jaroslaw J Becker Barbara B

Acta crystallographica. Section E, Structure reports online 20100120 Pt 2

In the title compound, C(14)H(12)N(2)O(2), the mol-ecular conformation is determined by a strong intra-molecular N-H⋯O=C hydrogen bond. In the crystal, pairs of mol-ecules are connected by inter-molecular N-H⋯O=C hydrogen bonds, forming centrosymmetric dimers. No specific inter-actions between dimers could be found. ...[more]

PMID: 21579832

Similar Datasets

1-Benzoyl-3-ethyl-3-phenyl-thio-urea.

Project description:In the title compound, C(16)H(16)N(2)OS, the conformation at the two partially double C-N bonds of the thio-urea unit is E. The amide group is twisted relative to the thio-urea fragment, forming a dihedral angle of 62.44 (16)°, and the two phenyl rings form a dihedral angle 75.93 (18)°. In the crystal, mol-ecules are linked by N-H⋯S hydrogen bonds, forming centrosymmetric dimers.

| S-EPMC3052143 | biostudies-literature

(N-Benzoyl-N'-phenyl-thio-urea-?S)chlorido(?-1,5-cyclo-octa-diene)rhodium(I).

Project description:The title compound, [RhCl(C(8)H(12))(C(14)H(12)N(2)OS)], is a rhodium(I) derivative with a functionalized thio-urea ligand. Despite the presence of several heteroatoms, the thio-urea ligand coordinates only in a monodentate fashion via the S atom. The geometry of the coordination sphere is approximately square planar about the Rh(I) atom, with two bonds to the ?-electrons of the 1,5-cyclo-octa-diene ligand, one bond to the Cl(-) ligand and one bond to the S atom of the thio-urea ligand. The mol-ecular structure is stabilized by intra-molecular N-H?O and N-H?Cl hydrogen bonding. Inter-molecular N-H?O hydrogen-bonding inter-actions lead to the formation of layers extending parallel to (011).

| S-EPMC3007502 | biostudies-literature

3-Benzoyl-1,1-dibenzyl-thio-urea.

Project description:Two independent thio-urea mol-ecules comprise the asymmetric unit of the title compound, C(22)H(20)N(2)OS. The central N-C(=S)N(H)C(=O) atoms in each mol-ecule are virtually superimposable and each is twisted [C-N-C-S torsion angles = 121.3 (3) and -62.3 (4)°]. The mol-ecules differ only in terms of the relative orientations of the benzyl benzene rings [major difference between the C-N-C-C torsion angles of -146.6 (3) and -132.9 (3)°]. The presence of N-H⋯S hydrogen bonding leads to the formation of supra-molecular chains along the a axis. These are consolidated in the crystal packing by C-H⋯O inter-actions. The crystal was found to be a combined non-merohedral and racemic twin (twin law 00/00/001), with the fractional contribution of the minor components being approximately 9 and 28%.

| S-EPMC2983284 | biostudies-literature

1-Benzoyl-3,3-dibutyl-thio-urea.

Project description:The title mol-ecule, C(16)H(24)N(2)OS, is twisted about the central N(H)-C bond with a C-N(H)-C-N torsion angle of -62.67 (15)°. The carbonyl group is twisted out of the plane of the benzene ring, forming a C-C-C=O torsion angle of -25.06 (17)°. In the crystal, mol-ecules related by centres of symmetry are linked by pairs of inter-molecular N-H⋯S hydrogen bonds, forming eight-membered {⋯HNCS}(2) synthons. These are further connected by weak via C-H⋯O contacts, forming a two-dimensional array in the bc plane.

| S-EPMC2983357 | 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

N-Benzoyl-N',N'-dimethyl-thio-urea.

Project description:In the title compound, C(10)H(12)N(2)OS, the amide NCO group is twisted relative to the thio-ureido SCN(2) group, forming a dihedral angle of 55.3 (2)°. The crystal packing shows inter-molecular N-H⋯S and weak C-H⋯O inter-actions, the former giving rise to the formation of centrosymmetric R(2) (2)(8) dimers.

| S-EPMC3052172 | biostudies-literature

Crystal structure of flufenoxuron: a benzoyl-urea pesticide.

Project description:The title compound, C21H11ClF6N2O3 (systematic name: 1-{4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-3-(2,6-di-fluoro-benzo-yl)urea), is a benzoyl-urea pesticide. The dihedral angles between the central fluoro-benzene ring and the terminal di-fluoro-phenyl ring and chloro-phenyl ring system are 62.15?(5) and 88.03?(5)°, respectively. In the crystal, N-H?O hydrogen bonds link adjacent mol-ecules, forming R 2 (2)(8) inversion dimers that pack into loop chains along the a-axis direction by short F?F contacts [2.729?(2)?Å]. In addition, the chains are linked by weak C-H?? and ?-? inter-actions [inter-centroid distances = 3.661?(2) and 3.535?(12)?Å], resulting in a three-dimensional architecture.

| S-EPMC4257195 | biostudies-literature

1-Benzoyl-3-(5-quinol-yl)thio-urea.

Project description:The title compound, C(17)H(13)N(3)OS, was obtained by the reaction of benzoyl chloride, ammonium thio-cyanate and 5-amino-quinoline in the presence of polyethyl-eneglycol-400 (PEG-400)?as a phase-transfer catalyst. The compound crystallized as discrete mol-ecules linked by N-H?N and C-H?N hydrogen bonds involving all the potential donors, generating sheets parallel to (100). An intramolecular N-H?O bond is also present.

| S-EPMC2968342 | biostudies-literature

1-Benzoyl-3-methyl-3-pentyl-thio-urea.

Project description:Two independent mol-ecules comprise the asymmetric unit of the title compound, C(14)H(20)N(2)OS. These differ in the relative orientations of the pentyl chains [C-C-C-C torsion angles = -176.7?(3) and 176.4?(3)°]. Significant twists are evident in each mol-ecule, the dihedral angles formed between the thio-urea and amide residues being 53.47?(17) and 55.81?(17)°. In the crystal, each mol-ecule self-associates via a centrosymmetric eight-membered {?HNC=S}(2) synthon, and these are connected into a supra-molecular chain along [110] via C-H?O contacts. Disorder is noted for one of the independent mol-ecules in that two orientations (50:50) were resolved for its benzene ring.

| S-EPMC3089364 | biostudies-literature

1-Benzoyl-3-(naphthalen-1-yl)thio-urea.

Project description:In the title compound, C(18)H(14)N(2)OS, the dihedral angle between the mean planes of the 3-naphthyl and 1-benzoyl rings is 20.7 (1)°. The crystal packing is stabilized by weak N-H⋯S inter-actions. Intra-molecular N-H⋯O and C-H⋯O hydrogen bonding is also observed.

| S-EPMC3238855 | 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