Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-(2-Amino-3,5-dibromo-benz-yl)-N-methyl-cyclo-hexan-1-aminium p-toluenesulfonate.

ABSTRACT: The title compound, C(14)H(21)Br(2)N(2) (+)·C(7)H(7)O(3)S(-), features a salt of protonated bromhexine, a pharmaceutical used in the treatment of respiratory disorders, and the p-toluenesulfonate anion. The crystal packing is stabilized by inter-molecular N-H?O, N-H?Br and C-H?O hydrogen bonds.

SUBMITTER: Maste MM

PROVIDER: S-EPMC3213481 | biostudies-literature | 2011 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-(2-Amino-3,5-dibromo-benz-yl)-N-methyl-cyclo-hexan-1-aminium p-toluenesulfonate.

Maste Meenaxi M MM Mahapatra Sudarshan S Ramachandran Krishna Kumar KK Venugopala K N KN Bhat A R AR Bhat A R AR

Acta crystallographica. Section E, Structure reports online 20110713 Pt 8

The title compound, C(14)H(21)Br(2)N(2) (+)·C(7)H(7)O(3)S(-), features a salt of protonated bromhexine, a pharmaceutical used in the treatment of respiratory disorders, and the p-toluenesulfonate anion. The crystal packing is stabilized by inter-molecular N-H⋯O, N-H⋯Br and C-H⋯O hydrogen bonds. ...[more]

PMID: 22091060

Similar Datasets

2-Amino-cyclo-hexan-1-aminium thio-cyanate.

Project description:The title compound, C(6)H(15)N(2) (+)·NCS(-), was obtained unexpectedly from the reaction mixture of benzoyl chloride, ammonium thio-cyanate and cyclo-hexane-1,2-diamine. The cyclo-hexane ring adopts a chair conformation. In the crystal, N-H?S and N-H?N inter-actions involving the thio-cyanate anion and both the amine and the aminium N atoms link the mol-ecules, forming two-dimensional networks parallel to (001).

| S-EPMC3379321 | biostudies-literature

Methyl 3,5-dibromo-2-diacetyl-amino-benzoate.

Project description:The title methyl benzoate compound, C(12)H(11)Br(2)NO(4), consists of an ortho-substituted diacetyl-amino group and meta-substituted Br atoms. The crystal packing is stabilized by weak inter-molecular C-H⋯O inter-actions.

| S-EPMC3200936 | biostudies-literature

Redetermination of 1-carboxy-cyclo-hexan-1-aminium chloride.

Project description:The crystal structure of the title compound, C(7)H(14)NO(2) (+)·Cl(-), was reported previously [Chacko, Srinivasan & Zand (1975 ?). J. Cryst. Mol. Struct.5, 353-357] from Weissenberg photographic data with R = 0.113. It has now been redetermined, providing a significant increase in the precision of the derived geometric parameters, viz. mean ?(C-C) = 0.003?Å in the present work compared with 0.021?Å for the previous work. The complete cation is generated by crystallographic mirrror symmetry, with three C atoms, two O atoms and the N atom lying on the reflecting plane; the chloride anion also has m site symmetry. The crystal structure is established by a two-dimensional network of O-H?Cl and N-H?Cl hydrogen bonds, generating C(1) (2)(4) and C(1) (2)(7) chains, and R(2) (4)(8) and R(2) (4)(14) rings.

| S-EPMC2968223 | biostudies-literature

2-{(1R,2R)-2-[Bis(4-methyl-benz-yl)amino]-cyclo-hex-yl}isoindoline-1,3-dione.

Project description:In the title mol-ecule, C(30)H(32)N(2)O(2), the two tolyl rings form dihedral angles of 65.8?(1) and 6.6?(1)° with the isoindole-1,3-dione mean plane. The cyclo-hexane ring adopts a chair conformation.

| S-EPMC3120613 | biostudies-literature

2,4-Dibromo-6-[(quinolin-8-yl-amino)-methyl-idene]cyclo-hexa-2,4-dien-1-one monohydrate.

Project description:In the title compound, C(16)H(10)Br(2)N(2)O·H(2)O, bifurcated intra-molecular N-H?(N,O) hydrogen bonding defines the essential planarity of the main mol-ecule: the dihedral angle between the quinoline and benzene rings is 7.53?(8)°. Inter-molecular O-H?O and weak C-H?O hydrogen bonds consolidate the crystal packing, which exhibits ?-? inter-actions with a distance of 3.588?(1)?Å between the centroids of the aromatic rings and short Br?Br contacts of 3.5757?(6)?Å.

| S-EPMC3239023 | biostudies-literature

Methyl 3,5-dibromo-4-methyl-benzoate.

Project description:In the title compound, C(9)H(8)Br(2)O(2), the mol-ecule is essentially planar with an r.m.s. deviation of 0.0652?Å from the mean plane through all non-H atoms and a dihedral angle of 7.1?(2)° between the benzene ring plane and the carboxyl-ate substituent. In the crystal structure, weak C-H?Br hydrogen bonds and weak inter-molecular O?Br contacts [3.095?(2)?Å], link adjacent mol-ecules into layers parallel to (102). Additional weak inter-molecular C-H?O hydrogen bond inter-actions stack the layers above and below the mol-ecular plane and down the a axis.

| S-EPMC2983755 | biostudies-literature

3,5-Dibromo-4-oxo-2,2,6,6-tetra-methyl-piperidin-1-yl oxide.

Project description:In the title compound, C(9)H(14)Br(2)NO(2), the substituted ring exhibits a chair conformation. A crystallographic mirror plane, passing through the N atom, the O atoms and the C atom in the 4-position, bis-ects the mol-ecule.

| S-EPMC3238922 | biostudies-literature

4-[(4-Methyl-benz-yl)amino]-3-[(4-methyl-benz-yl)imino-meth-yl]-2H-chromen-2-one.

Project description:The title compound, C(26)H(24)N(2)O(2), was prepared from the reaction of 4-chloro-3-formyl-coumarin with p-methyl-benzyl-amine. Even though there are no strong and specific inter-actions in the crystal structure, the translationally related mol-ecules form chains along the b axis. The coumarin moieties are stacked through ?-? inter-actions [centroid-centroid distance = 3.5275?(7)?Å], forming layers perpendicular to the stacking direction.

| S-EPMC3009000 | biostudies-literature

N-(2-Hy-droxy-benz-yl)adamantan-1-aminium 4-methyl-benzene-sulfonate.

Project description:In the crystal structure of the title salt, C(17)H(24)NO(+)·C(7)H(7)O(3)S(-), the N-(2-hy-droxy-benz-yl)adamantan-1-aminium cations and 4-methyl-benzene-sulfonate anions are linked by O-H?O and N-H?O hydrogen bonds. C-H?? inter-actions are also observed between the cation and the anion.

| S-EPMC3239026 | biostudies-literature

2-{[(2-Hy-droxy-3,5-dimethyl-benz-yl)(meth-yl)amino]-meth-yl}-4,6-dimethyl-phenol.

Project description:In the title compound, C(19)H(25)NO(2), the dihedral angle between the benzene rings is 53.15?(8)°. One of the -OH groups forms an intra-molecular O-H?N link, generating an S(6) ring. The other -OH group forms an inter-molecular O-H?N hydrogen bond in the crystal, generating centrosymmetric R(2) (2)(20) loops.

| S-EPMC3379400 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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