Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(3RS)-S-[1-(3-Chloro-phen-yl)-2-oxopyr-roli-din-3-yl]thio-uronium bromide.

ABSTRACT: In the title molecular salt, C(11)H(13)ClN(3)OS(+)·Br(-), the C-N bond lengths in the -S-C(NH(2))(2) fragment indicate partial double-bond character of these bonds. The constituent ions are connected by N-H?Br bridges into Z-shaped chains. The supra-molecular architecture of the structure can be described by being composed of these chains inter-locked by additional C-H?Br short contacts. An intra-molecular N-H?O=C bridge, as well as weak C-H?O hydrogen bonds, are also present in the structure.

SUBMITTER: Hanusek J

PROVIDER: S-EPMC2968325 | biostudies-literature | 2009

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(3RS)-S-[1-(3-Chloro-phen-yl)-2-oxopyr-roli-din-3-yl]thio-uronium bromide.

Hanusek Jiří J Sedlák Miloš M Drabina Pavel P Ružička Aleš A

Acta crystallographica. Section E, Structure reports online 20090128 Pt 2

In the title molecular salt, C(11)H(13)ClN(3)OS(+)·Br(-), the C-N bond lengths in the -S-C(NH(2))(2) fragment indicate partial double-bond character of these bonds. The constituent ions are connected by N-H⋯Br bridges into Z-shaped chains. The supra-molecular architecture of the structure can be described by being composed of these chains inter-locked by additional C-H⋯Br short contacts. An intra-molecular N-H⋯O=C bridge, as well as weak C-H⋯O hydrogen bonds, are also present in the structure. ...[more]

PMID: 21582003

Similar Datasets

(3RS)-S-[1-(3-Chloro-phen-yl)-2-oxopyr-rolidin-3-yl]-N,N'-dimethyl-thio-uronium bromide.

Project description:The title mol-ecule, C(13)H(17)ClN(3)OS(+)·Br(-), consists of benzene and pyrrolidine rings and an S-C(NHCH(3))(2) group. The central C-N bond lengths in the S-C(NHCH(3))(2) fragment indicate partial double-bond character. Mol-ecules are inter-connected into chains by N-H?Br hydrogen bonds and the chains are linked into pairs by weak C-H?Br hydrogen bonds.

| S-EPMC2968153 | biostudies-literature

Crystal structure of 2-[(naphthalen-2-yl)meth-yl]iso-thio-uronium bromide.

Project description:Herein we report the crystal structure of 2-[(naphthalen-2-yl)meth-yl]iso-thio-uronium bromide, C12H13N2S+·Br-, which crystallizes in the monoclinic P21/c centrosymmetric space group. The asymmetric unit contains one 2-[(naphthalen-2-yl)meth-yl]iso-thio-uronium cation and one bromide anion. The methyl-ene carbon lies in plane of the naphthalene core. In comparison with reference structures, elongation of C-S bonds as well as tilting of the iso-thio-uronium group is observed. Given the ionic nature of the compound, the structure is held by charge-assisted N-H⋯Br hydrogen bonds, with a noteworthy contribution of dipole-dipole inter-actions, which form bilayers in the structure. The bilayers are held by the weak London forces.

| S-EPMC9462150 | biostudies-literature

6-Chloro-2-(thio-phen-2-yl)-1-[(thio-phen-2-yl)meth-yl]-1H-benzimidazole.

Project description:The title compound, C16H11ClN2S2, co-crystallizes with a small amount of the 5-chloro- isomer. The ratio of 6-chloro- to 5-chloro- isomers is 0.969?(2):0.031?(2). One thio-phen-2-yl substitutent displays rotational disorder with 80.6?(4)% of the mol-ecules exhibiting the major orientation. In the crystal, weak C-H?N and C-H?S hydrogen-bonding inter-actions result in chains of mol-ecules parallel to [001].

| S-EPMC3648326 | biostudies-literature

1-(3-Chloro-phen-yl)thio-urea.

Project description:In the title compound, C(7)H(7)ClN(2)S, the thio-urea N-C(=S)-N plane forms a dihedral angle of 64.80?(6)° with the benzene ring. In the crystal, mol-ecules are linked via inter-molecular N-H?S and N-H?Cl hydrogen bonds into a sheet extending parallel to the (101) plane.

| S-EPMC3414341 | biostudies-literature

(2SR,3RS)-Benz-yl[4-chloro-1-(4-chloro-phen-yl)-1-methoxy-carbon-yl-2-but-yl]-ammonium chloride.

Project description:In the racemic hydro-chloride salt of the title ester, C(19)H(22)Cl(2)NO(2) (+)·Cl(-), the penta-noic acid chain shows a mixture of trans and gauche orientations to give an overall helical conformation. The dihedral angle between the two aromatic rings is 26.11?(10)°. The charged secondary amine function participates in two N-H?Cl hydrogen bonds.

| S-EPMC2959283 | biostudies-literature

1-(4-Chloro-butano-yl)-3-(3-chloro-phen-yl)thio-urea.

Project description:The two independent mol-ecules in the asymmetric unit of the title compound, C11H12Cl2N2OS, exhibit different conformations, with the benzene ring and the N2CS thio-urea group forming dihedral angles of 87.40?(18) and 69.42?(15)°. An intra-molecular N-H?O hydrogen bond is present in each mol-ecule. Two further N-H?O hydrogen bonds link the independent mol-ecules into a dimer. In the crystal, the dimers are linked by N-H?S and C-H?S hydrogen bonds, forming chains parallel to the c axis.

| S-EPMC4051110 | biostudies-literature

1-(4-Chloro-butano-yl)-3-(2-chloro-phen-yl)thio-urea.

Project description:The asymmetric unit of the title compound, C(11)H(12)Cl(2)N(2)OS, contains two crystallographically independent mol-ecules with different conformations: the benzene ring and the thio-urea fragment form dihedral angles of 74.32 (11) and 89.39 (11)°. One amino group in each mol-ecule is involved in intra-molecular N-H⋯O and inter-molecular N-H⋯O hydrogen bonding: the latter links pairs of independent mol-ecules into dimers. In the crystal, weak N-H⋯S inter-actions link these dimers into chains propagating along the c axis.

| S-EPMC3344638 | biostudies-literature

1-{5-[2-Chloro-5-(trifluoro-meth-yl)phen-yl]thio-phen-2-yl}ethanone.

Project description:In the title molecule, C(13)H(8)ClF(3)OS, the dihedral angle between the mean planes of 2-chloro-5-(trifluoro-meth-yl)phenyl and tiophene rings is 54.37 (5)°. The acethyl group is twisted by 8.1 (2)° with respect to the thio-phene ring. The CF(3) group is disordered over two sets of sites with occupations of 0.49 (3) and 0.51 (3). The crystal packing features C-H⋯F and C-H⋯O hydrogen bonds, forming dimers which are connected into chains along the c axis by C-H⋯O hydrogen bonds and C-Cl⋯π [Cl⋯π = 3.415 (1) Å and C-Cl⋯π = 151.56 (5)°] inter-actions. The chains are further connected into layers perpendicular to the a axis by C-H⋯O inter-actions.

| S-EPMC3052071 | biostudies-literature

1-(4-Chloro-phen-yl)-3-(2-thienylcarbon-yl)thio-urea.

Project description:The title compound, C(12)H(9)ClN(2)OS(2), exists in the thio-amide form with an intra-molecular N-H?O hydrogen bond across the thio-urea and the carbonyl group. The dihedral angle between the rings is 10.36?(11)°. In the crystal structure, mol-ecules are linked into chains by weak inter-molecular C-H?Cl hydrogen-bonding inter-actions.

| S-EPMC2979166 | biostudies-literature

3-Acetyl-1-(3-chloro-phen-yl)thio-urea.

Project description:In the title compound, C(9)H(9)ClN(2)OS, the 3-chloro-phenyl and acetyl-thio-urea fragments are oriented at a dihedral angle of 62.68?(5)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. Mol-ecules are linked into dimers via a cyclic R(2) (2)(8) motif of N-H?S hydrogen bonds. These dimers are further connected through C-H?S inter-actions, completing an R(2) (2)(12) motif, into chains along [010].

| S-EPMC3344126 | 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