Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-[(4-Methyl-benzene-sulfonamido)-meth-yl]cyclo-hexa-necarb-oxy-lic acid.

ABSTRACT: The title compound, C(15)H(21)NO(4)S, crystallized with two independent mol-ecules in the asymmetric unit in which the dihedral angles between the mean planes of the benzene and cyclo-hexane rings are 78.3?(2) and 67.6?(2)°. The substituents of the cyclo-hexyl rings are in equatorial orientations. In the crystal, both mol-ecules form R(2) (2)(6) carb-oxy-lic acid inversion dimers via pairs of O-H?O hydrogen bonds. Further N-H?O and C-H?O inter-actions generate a three-dimensional network.

SUBMITTER: Ashfaq M

PROVIDER: S-EPMC3151904 | biostudies-other | 2011 Jul

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-[(4-Methyl-benzene-sulfonamido)-meth-yl]cyclo-hexa-necarb-oxy-lic acid.

Ashfaq Muhammad M Iram Samina S Akkurt Mehmet M Khan Islam Ullah IU Mustafa Ghulam G Sharif Shahzad S

Acta crystallographica. Section E, Structure reports online 20110604 Pt 7

The title compound, C(15)H(21)NO(4)S, crystallized with two independent mol-ecules in the asymmetric unit in which the dihedral angles between the mean planes of the benzene and cyclo-hexane rings are 78.3 (2) and 67.6 (2)°. The substituents of the cyclo-hexyl rings are in equatorial orientations. In the crystal, both mol-ecules form R(2) (2)(6) carb-oxy-lic acid inversion dimers via pairs of O-H⋯O hydrogen bonds. Further N-H⋯O and C-H⋯O inter-actions generate a three-dimensional network. ...[more]

PMID: 21836976

Similar Datasets

4-[(4-Meth-oxy-benzene-sulfonamido)-meth-yl]cyclo-hexane-1-carb-oxy-lic acid.

Project description:In the title compound, C(15)H(21)NO(5)S, two crystallographically independent mol-ecules are linked into a dimer by a pair of N-H⋯O hydrogen bonds, forming an R(2) (2)(8) ring motif. In the crystal, mol-ecules are further linked by inter-molecular O-H⋯O hydrogen bonds into a two-dimensional network parallel to (012). Additional stabilization is provided by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3200917 | biostudies-literature

4-({[(E)-Pyridin-3-yl-methyl-idene]amino}-meth-yl)cyclo-hexa-necarb-oxy-lic acid.

Project description:The title compound, C(14)H(18)N(2)O(2), contains two geometrically different mol-ecules in the asymmetric unit: the basal plane of the cyclo-hexane chair and the N-[pyridin-3-yl-methyl-idene]methanamine moiety are oriented at dihedral angles of 71.77?(7)° and 83.42?(8)°. In the crystal, the mol-ecules are linked by O-H?N hydrogen bonds, generating C(13) head-to-tail chains extending along the base vector [103]. R(2) (2)(26) ring motifs are formed due to the C-H?·O inter-actions that link neighbouring chains. There also exist ?-? inter-actions [centroid-centroid separation = 3.6925?(12)?Å] between the symmetry-related pyridine rings of one of the independent mol-ecules.

| S-EPMC3089300 | biostudies-literature

Crystal structure of 4-{[(naphthalen-2-yl)sulfonyl-amino]-meth-yl}cyclo-hexa-necarb-oxy-lic acid.

Project description:The title compound, C18H21NO4S, is a new sulfonamide derivative of tranexamic acid. In the crystal, mol-ecules form inversion dimers via O-H⋯O hydrogen bonds involving the carb-oxy-lic acid groups. Hydrogen bonding between the sulfonamide N-H group and the carb-oxy-lic acid O atom assembles the dimers into thick layers parallel to (100). The naphthalene groups of adjacent layers are arranged in a herring-bone motif. There are C-H⋯π inter-actions between the naphthalene rings of neighbouring layers.

| S-EPMC4350692 | biostudies-literature

2-{1-[(2-Nitro-benzene-sulfonamido)-meth-yl]cyclo-hexyl}acetic acid.

Project description:In the title compound, C(15)H(20)N(2)O(6)S, the C-SO(2)-NH-C torsion angle is 64.54?(14)°. In the mol-ecule, there is a bifurcated N-H?(O,O) hydrogen bond, forming S(7) rings. In the crystal, inversion dimers are formed via O-H?O hydrogen bonds involving the carboxyl group, so forming R(2) (2)(8) rings. These dimers are further linked via pairs of C-H?O hydrogen bonds, forming a C(6) chain propagating along the c-axis direction.

| S-EPMC3254438 | biostudies-literature

5-[(1H-Benzimidazol-1-yl)meth-yl]benzene-1,3-dicarb-oxy-lic acid.

Project description:Crystals of the title compound, C(16)H(12)N(2)O(4), were obtained accidentally from a hydro-thermal reaction of 5-[(1H-benzimidazol-1-yl)meth-yl]isophthalic acid with manganese bromide in the presence of N,N'-dimethyl-formamide. In the title mol-ecule, the benzimidazole ring system is almost planar, with a maximum deviation from the mean plane of 0.010 (2) Å. The benzimidazole and central benzene rings are inclined at a dihedral angle of 71.7 (6)°. The crystal structure is stabilized by O-H⋯N and O-H⋯O hydrogen bonds.

| S-EPMC3238952 | biostudies-literature

1-Cyclo-hexyl-5-(4-meth-oxy-phen-yl)-1H-pyrazole-4-carb-oxy-lic acid.

Project description:In the title compound, C(17)H(20)N(2)O(3), the meth-oxy-phenyl unit is disordered over two sets of sites in a 0.715?(4):0.285?(4) ratio. The pyrazole ring forms dihedral angles of 55.88?(16) and 72.6?(4)° with the benzene rings of its major and minor components, respectively. The cyclo-hexane ring adopts a chair conformation and its C-N bond is in an equatorial orientation. In the crystal, mol-ecules are linked into inversion dimers by pairs of O-H?O hydrogen bonds, generating R(2) (2)(8) loops.

| S-EPMC3239134 | biostudies-literature

N-{[4-(4-Meth-oxy-benzene-sulfonamido)-phen-yl]sulfon-yl}acetamide.

Project description:In the title compound, C(15)H(16)N(2)O(6)S(2), the dihedral angle between the benzene rings is 83.2 (3)°. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯O inter-action. In the crystal structure, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds and additional stabilization is provided by weak C-H⋯π inter-actions.

| S-EPMC3006991 | biostudies-literature

rac-4-(2-Meth-oxy-phen-yl)-2,6-dimethyl-cyclo-hex-3-ene-carb-oxy-lic acid.

Project description:The title compound, C(16)H(20)O(3), was synthesized to study the hydrogen-bonding inter-actions of the two enanti-omers in the solid state. Inter-molecular O-H⋯O hydrogen bonds produce centrosymmetric R(2) (2)(8) rings which dimerize the two chiral enanti-omers together through their carboxyl groups.

| S-EPMC2979589 | biostudies-literature

A monoclinic polymorph of 5-[(1H-benzimidazol-1-yl)meth-yl]benzene-1,3-dicarb-oxy-lic acid.

Project description:Crystals of the title compound, C(16)H(12)N(2)O(4), were obtained accidentally by the hydro-thermal reaction of 5-[(1H-benzo[d]imidazol-1-yl)meth-yl]isophthalic acid with manganese chloride tetra-hydrate in the presence of KOH as alkaline reagent for the deprotonation. A triclinic polymorph of this structure has been reported previously from a similar reaction [Cheng (2011 ?). Acta Cryst. E67, o3299]. The benzimidazole ring system is almost planar, with a maximum deviation from the mean plane of 0.020?(4)?Å. The benzimidazole unit and benzene ring are inclined at a dihedral angle of 68.17?(4)°, reflecting the axial rotation of the flexible benzimidazolyl arm. In the crystal, pairs of O-H?O hydrogen bonds link adjacent mol-ecules into inversion dimers. O-H?N contacts connect these dimers into zigzag chains along [010].

| S-EPMC3515175 | biostudies-literature

Crystal structure of methyl (2Z)-2-{[N-(2-formyl-phen-yl)-4-methyl-benzene-sulfonamido]-meth-yl}-3-(4-meth-oxy-phen-yl)prop-2-enoate.

Project description:In the title compound, C26H25NO6S, the S atom shows a distorted tetra-hedral geometry, with O-S-O [119.46?(9)°] and N-S-C [107.16?(7)°] angles deviating from ideal tetra-hedral values, a fact attributed to the Thorpe-Ingold effect. The sulfonyl-bound phenyl ring forms dihedral angles of 41.1?(1) and 83.3?(1)°, respectively, with the formyl-phenyl and phenyl rings. The dihedral angle between formyl-phenyl and phenyl rings is 47.6?(1)°. The crystal packing features C-H?O hydrogen-bond inter-actions.

| S-EPMC4719993 | 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