Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N,N'-Bis(4-chloro-phen-yl)urea.

ABSTRACT: The carbonyl unit of the title compound, C(13)H(10)Cl(2)N(2)O, lies on a twofold rotation axis. The ring is aligned at 51.6?(1)° with respect to the N-C(=O)-N fragment. The two -NH- fragments of one mol-ecule form hydrogen bonds [2.845?(2)?Å] to the C=O fragment of an adjacent mol-ecule, giving rise to the formation of a linear hydrogen-bonded chain.

SUBMITTER: Lo KM

PROVIDER: S-EPMC2961192 | biostudies-literature | 2008 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N,N'-Bis(4-chloro-phen-yl)urea.

Lo Kong Mun KM Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20080426 Pt 5

The carbonyl unit of the title compound, C(13)H(10)Cl(2)N(2)O, lies on a twofold rotation axis. The ring is aligned at 51.6 (1)° with respect to the N-C(=O)-N fragment. The two -NH- fragments of one mol-ecule form hydrogen bonds [2.845 (2) Å] to the C=O fragment of an adjacent mol-ecule, giving rise to the formation of a linear hydrogen-bonded chain. ...[more]

PMID: 21202403

Similar Datasets

1-(3-Chloro-phen-yl)-3-(4-nitro-phen-yl)urea.

Project description:In the title compound, C(13)H(10)ClN(3)O(3), prepared by the reaction of 1-chloro-3-isocyanato-benzene with 4-nitro-benzenamine, the two substituent benzene rings are roughly coplanar [inter-ring dihedral angle = 8.70?(7)°]. In the crystal, mol-ecules make cyclic inter-molecular associations through two urea-nitro N-H?O hydrogen bonds, forming a chain structure [give chain direction] in which there are also weak inter-molecular C-H?Cl inter-actions. The urea O atom has only intra-molecular aromatic ring C-H?O associations.

| S-EPMC3009072 | 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

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-(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

N,N'-Bis(4-fluoro-phen-yl)urea.

Project description:The asymmetric unit of the title compound, C(13)H(10)F(2)N(2)O, contains one and a half N,N'-bis-(4-fluoro-phen-yl)urea mol-ecules. One of the mol-ecules has crystallographic twofold rotation symmetry. The benzene rings are twisted from each other by dihedral angles of 29.69?(6)° for the mol-ecule in a general position and 89.83?(6)° for the symmetry-generated mol-ecule. In the crystal structure, a pair of inter-molecular N-H?O hydrogen bonds link symmetry-related mol-ecules into chains along the b axis, forming R(2) (1)(6) ring motifs.

| S-EPMC2979587 | biostudies-literature

1,3-Bis(2-chloro-phen-yl)thio-urea: a monoclinic polymorph.

Project description:The title compound, C(13)H(10)Cl(2)N(2)S, represents a monoclinic polymorph of the previously reported ortho-rhom-bic form [Ramnathan et al. (1996 ?). Acta Cryst. C52, 134-136]. The mol-ecule is twisted with the dihedral angle between the benzene rings being 55.37?(7)°. The N-H atoms are syn to each other, which contrasts their anti disposition in the ortho-rhom-bic form. In the crystal, mol-ecules assemble into zigzag chains along the c axis via N-H?S hydrogen bonds. Chains are connected into layers via C-H?Cl inter-actions, and these stack along the a axis.

| S-EPMC3247371 | biostudies-other

1-(3-Chloro-benzo-yl)-3-(2,3-dimethyl-phen-yl)thio-urea.

Project description:The title mol-ecule, C(16)H(15)ClN(2)OS, exists in the solid state in its thione form with typical thio-urea C-S and C-O bonds lengths, as well as shortened C-N bonds. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular conformation and inter-molecular N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers. The dihedral angle between the aromatic rings is 50.18?(5)°.

| S-EPMC2968148 | biostudies-literature

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

Project description:The asymmetric unit of the title compound, C(11)H(12)BrClN(2)OS, consists of two crystallographically independent mol-ecules. In each mol-ecule, the butano-ylthio-urea unit is nearly planar, with maximum deviations of 0.1292?(19) and 0.3352?(18)?Å from the mean plane defined by nine non-H atoms, and is twisted relative to the terminal benzene ring with dihedral angles of 69.26?(7) and 82.41?(7)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif in each butano-ylthio-urea unit. In the crystal, N-H?O hydrogen bonds link the two independent mol-ecules together, forming an R(2) (2)(12) ring motif. The mol-ecules are further connected into a tape along the c axis via N-H?S and C-H?S hydrogen bonds.

| S-EPMC3344192 | 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