Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(4-Chloro-phen-yl)methanaminium chloride hemihydrate.

ABSTRACT: In the title hydrated salt, C(7)H(9)ClN(+)·Cl(-)·0.5H(2)O, the water O atom lies on a crystallographic twofold axis. In the crystal, the monoprotonated 4-chloro-benzyl-ammonium cation forms N-H?Cl and N-H?O hydrogen bonds and the water mol-ecule forms O-H?Cl hydrogen bonds, generating layers lying parallel to the bc plane.

SUBMITTER: Souissi S

PROVIDER: S-EPMC3006684 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(4-Chloro-phen-yl)methanaminium chloride hemihydrate.

Souissi Sofiane S Smirani Sta Wajda W S Al-Deyab Salem S Rzaigui Mohamed M

Acta crystallographica. Section E, Structure reports online 20100616 Pt 7

In the title hydrated salt, C(7)H(9)ClN(+)·Cl(-)·0.5H(2)O, the water O atom lies on a crystallographic twofold axis. In the crystal, the monoprotonated 4-chloro-benzyl-ammonium cation forms N-H⋯Cl and N-H⋯O hydrogen bonds and the water mol-ecule forms O-H⋯Cl hydrogen bonds, generating layers lying parallel to the bc plane. ...[more]

PMID: 21587858

Similar Datasets

4-Chloro-anilinium (4-chloro-phen-yl)guanidinium dichloride hemihydrate.

Project description:In the title hydrated molecular salt, C(6)H(7)ClN(+)·C(7)H(9)ClN(3) (+)·2Cl(-)·0.5H(2)O, the water O atom lies on a crystallographic twofold axis. In the crystal, inter-molecular N-H⋯Cl and O-H⋯Cl hydrogen bonds form layers perpendicular to the ac plane in which both the water mol-ecule and the chloride anion are involved in connecting the layers into a three-dimensional structure.

| S-EPMC2983776 | biostudies-literature

N-(3-Chloro-phen-yl)-3-methyl-benzamide hemihydrate.

Project description:In the title compound, C(14)H(12)ClNO·0.5H(2)O, the N-H bond is in an anti conformation to the C=O bond. The two aromatic rings make a dihedral angle of 49.5?(1)°. The water mol-ecule lies on a twofold rotation axis. In the crystal, inter-molecular N-H?O and O-H?O hydrogen bonds connect the mol-ecules into a three-dimensional network.

| S-EPMC2984021 | biostudies-literature

N-(3-Chloro-phen-yl)-4-methyl-benzamide hemihydrate.

Project description:In the title compound, C(14)H(12)ClNO·0.5H(2)O, the water mol-ecule is located on a twofold axis of symmetry. The meta-Cl atom in the aniline ring is positioned anti to the N-H bond. The two benzene rings make a dihedral angle of 40.40?(11)°. The crystal structure is stabilized by inter-molecular N-H?O and O-H?O hydrogen bonds, which link the mol-ecules into chains along the a axis.

| S-EPMC3247315 | biostudies-literature

[1-(3-Chloro-phen-yl)-1H-1,2,3-triazol-4-yl]methanol hemihydrate.

Project description:The asymmetric unit of the title hydrate, C(9)H(8)ClN(3)O·0.5H(2)O, comprises two independent 1,2,3-triazole mol-ecules and a water mol-ecule of crystallization. The dihedral angles between the six- and five-membered rings in the 1,2,3-triazole mol-ecules are 12.71?(19) and 17.3?(2)°. The most significant different between them is found in the relative orientations of the terminal CH(2)OH groups with one being close to perpendicular to the five-membered ring [N-C-C-O torsion angle = 82.2?(5)°], while in the other mol-ecule, a notable deviation from a perpendicular disposition is found [torsion angle = -60.3?(5)°]. Supra-molecular chains feature in the crystal packing sustained by O-H?(O,N) inter-actions along the a-axis direction. The chains are connected via C-H?N inter-actions and the resultant layers stack along the b axis.

| S-EPMC3247347 | biostudies-literature

1-(4-Chloro-benzo-yl)-3-(2,4,6-trichloro-phen-yl)thio-urea hemihydrate.

Project description:The asymmetric unit of the title compound, C(14)H(8)Cl(4)N(2)OS·0.5H(2)O, contains two independent mol-ecules with different conformations with respect to the aromatic ring planes, and one water mol-ecule. The bond lengths and angles are typical of thio-urea compounds of this class. The mol-ecule 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. The dihedral angles between the two aromatic planes are 66.93?(8) and 60.44?(9)° in the two independent mol-ecules. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular conformation and the crystal packing is characterized by N-H?O, O-H?S and O-H?Cl hydrogen bonds.

| S-EPMC2968059 | biostudies-literature

3-(4-Chloro-phen-yl)-2,1-benzisoxazole-5-carbonyl chloride.

Project description:The molecule of the title compound, C(14)H(7)Cl(2)NO(2), is not planar; the dihedral angle between the mean planes of the chloro-phenyl and benzisoxazole rings is 20.32 (7)°. The carbonyl chloride group is twisted with respect to the benzisoxazole ring by 2.5 (1)°. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯Cl hydrogen bond. In the crystal packing, adjacent mol-ecules are linked into dimers by inter-molecular C-H⋯O hydrogen bonds. The dimers are further stacked into columns along the unique axis direction by π-π stacking inter-actions, with a centroid⋯centroid distance of 3.828 (5) Å. Other weak inter-molecular C-H⋯O and C-H⋯Cl inter-actions are also present.

| S-EPMC2959907 | 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

N-[2-(2-Chloro-phen-yl)-2-hydroxy-ethyl]propan-2-aminium chloride.

Project description:In the title compound, C(11)H(17)ClNO(+)·Cl(-), the side chain of the ethyl-amine group is orientated approximately perpendicular to the benzene ring, the dihedral angle between the C/C/N plane of the ethyl-amine group and the benzene plane being 83.5?(3)°. In the crystal structure, inter-molecular O-H?Cl and N-H?Cl hydrogen bonds are observed. The crystal studied was an inversion twin with a 0.51?(10):0.49?(10) domain ratio.

| S-EPMC2970127 | biostudies-literature

rac-2-[(2-Chloro-phen-yl)(4-chloro-phen-yl)meth-yl]-1,3-dioxolane.

Project description:The title compound, C(16)H(14)Cl(2)O(2), is a chiral mitotane derivative that contains a dioxolane ring and crystallizes from methanol as a racemic mixture. It was obtained in high yield from mitotane and ethyl-eneglycol in alkaline medium, followed by neutralization with sulfuric acid and extraction with ethyl acetate. The mol-ecular structure is stabilized by an intra-molecular C- H? O hydrogen bond. The dihedral angle between the aromatic rings is 80.1?(2)°. The dioxolane ring adopts a puckered envelope conformation with an O atom as the flap.

| S-EPMC3393280 | biostudies-literature

2-[(Adamantan-1-yl)amino-meth-yl]-4-chloro-phenol hemihydrate.

Project description:In the title compound, C17H22ClNO·0.5H2O, the water mol-ecule O atom resides on a twofold rotation axis. In the organic mol-ecule, the phenol group forms an intra-molecular O-H?N hydrogen bond. In the crystal, pairs of organic mol-ecules are hydrogen bonded through bridging solvent water mol-ecules, forming chains along the b-axis direction.

| S-EPMC3588840 | 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