Browse
Submit Data
Databases
API
Help

Dataset Information

5 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-{[4-(4-Pyrid-yl)pyrimidin-2-yl]sulfanylmeth-yl}benzoic acid.

ABSTRACT: The title compound, C(17)H(13)N(3)O(2)S, was prepared by reaction of 4-(4-pyrid-yl)pyrimidine-2-thiol with 3-(bromo-meth-yl)benzoic acid under basic conditions. Each pair of mol-ecules is mutually linked via O-H?N hydrogen bonds, forming a dimer. The packing of the dimers is stablized by C-H?? inter-actions involving the methyl-ene unit of the -CH(2)S- linkage and benzene rings.

SUBMITTER: Zhu HB

PROVIDER: S-EPMC2959815 | biostudies-other | 2008

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

3-{[4-(4-Pyrid-yl)pyrimidin-2-yl]sulfanylmeth-yl}benzoic acid.

Zhu Hai-Bin HB Wang Hai H Ji Jun-Feng JF

Acta crystallographica. Section E, Structure reports online 20081113 Pt 12

The title compound, C(17)H(13)N(3)O(2)S, was prepared by reaction of 4-(4-pyrid-yl)pyrimidine-2-thiol with 3-(bromo-meth-yl)benzoic acid under basic conditions. Each pair of mol-ecules is mutually linked via O-H⋯N hydrogen bonds, forming a dimer. The packing of the dimers is stablized by C-H⋯π inter-actions involving the methyl-ene unit of the -CH(2)S- linkage and benzene rings. ...[more]

PMID: 21581321

Similar Datasets

3-(4-Pyrid-yl)benzoic acid.

Project description:The mol-ecule of the title compound, C(12)H(9)NO(2), is not planar, the benzene and pyridine rings making a dihedral angle of 32.14?(7)°. The carb-oxy group is slightly twisted with respect to the benzene ring by 11.95?(10)°. In the crystal structure, inter-molecular O-H?N hydrogen bonds link neighboring mol-ecules into infinite chains along the c axis.

| S-EPMC2969741 | biostudies-literature

4-Amino-3-methyl-benzoic acid-1,2-bis-(4-pyrid-yl)ethane (1/1).

Project description:In the crystal structure of the title 1:1 adduct, C(12)H(12)N(2)·C(8)H(9)NO(2), the 4-amino-3-methyl-benzoic acid mol-ecules and 1,2-bis-(4-pyrid-yl)ethane mol-ecules are linked by inter-molecular O-H?N, N-H?O and N-H?N hydrogen bonds, forming a two-dimensional supra-molecular network parallel to (001). In the 1,2-bis-(4-pyrid-yl)ethane mol-ecule, the two pyridine rings are twisted to each other by a dihedral angle of 12.12?(8)°. The non-H atoms of the 4-amino-3-methyl-benzoic acid mol-ecule are almost coplanar, the maximum atomic deviation being 0.029?(1)?Å. Weak C-H?? inter-actions are present in the crystal structure.

| S-EPMC3052056 | biostudies-literature

4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)benzene-sulfonamide-benzoic acid (1/1).

Project description:The constituents of the title co-crystal, C(12)H(14)N(4)O(2)S·C(7)H(6)O(2), are connected by an eight-membered hetero-synthon {?NCNH?OCOH}, whereby the carb-oxy-lic acid forms donor and acceptor hydrogen bonds with a pyrimidine N atom and the adjacent amine, respectively. The dimeric aggregates thus formed are arranged in rows with their terminal NH(2) groups forming N-H?O hydrogen bonds with neighbouring aggregates to form a two-dimensional array in the ac plane with an overall T-shaped topology. Layers inter-digitate along the b axis being connected by C-H?O, C-H?? and ?-? [centroid-centroid distance = 3.6316?(19)?Å] inter-actions.

| S-EPMC3008015 | biostudies-literature

1,3-Bis[4-(4-pyrid-yl)pyrimidin-2-ylsulfan-yl]propane.

Project description:In the title compound, C(21)H(18)N(6)S(2), the dihedral angles between the aromatic rings in the two 4-(4-pyrid-yl)pyrimidine residues are 23.45?(13) and 2.67?(14)°. Whereas one of the C-S-C-C torsion angles corresponds to a staggered conformation, the other is gauche.

| S-EPMC2961214 | biostudies-literature

{Bis[4-(2-pyrid-yl)pyrimidin-2-yl]sulfane}dichloridocobalt(II).

Project description:The asymmetric unit of the title compound, [CoCl(2)(C(18)H(12)N(6)S)], contains one half-mol-ecule situated on a twofold rotation axis which passes through the Co and S atoms. The metal centre is in a distorted octahedral CoCl(2)N(4) coordination with the Cl atoms in the axial positions. In the crystal structure, inter-molecular C-H?Cl inter-actions help to establish the packing.

| S-EPMC2969327 | biostudies-literature

cis-1,2-Bis{[4-(4-pyrid-yl)pyrimidin-2-yl]sulfanylmeth-yl}benzene.

Project description:The mol-ecular skeleton of the title mol-ecule, C(26)H(20)N(6)S(2), adopts a cis conformation with the two arms positioned on one side of the benzene ring plane. Intra-molecular ?-? inter-actions between the pyrimidine rings [centroid-centroid distance = 3.654?(2)?Å] and between the pyridine rings [centroid-centroid distance = 3.775?(2)?Å] help to set the mol-ecular conformation; the pyrimidine rings, as well as the pyridine rings, are nearly parallel, forming dihedral angles of 4.12?(14) and 2.46?(14)°, respectively.

| S-EPMC2972128 | biostudies-literature

Tris{2-[4-(2-pyrid-yl)pyrimidin-2-ylsulfan-yl]eth-yl}amine.

Project description:The tripodal character of the title compound, C(33)H(30)N(10)S(3), arises from the three thio-ether arms surrounding a central amine N atom. The three arms have approximately the same conformation but distinct geometries in a trans-trans-cis conformation, resulting in a short pyridine-sulfanyl N?S distance of 4.320?(7)?Å. The distances of the central N atom to the N atoms of three pyridine rings in the arms are 8.305?(7), 8.032?(7) and 5.076?(9)Å. In the crystal, mol-ecules are joined into a three-dimensional supra-molecular network via effective ?-? stacking between adjacent heterocycles [centroid-centroid distances of 3.700?(3)-4.118?(4)?Å between adjacent inter-layer pyrimidine rings and 3.676?(4)?Å between the pyridine rings].

| S-EPMC2977494 | biostudies-literature

4-Methyl-3-[4-(3-pyrid-yl)pyrimidin-2-yl-oxy]aniline.

Project description:In the title compound, C(16)H(14)N(4)O, there are inter-molecular N-H?N hydrogen bonds which may be effective in stabilizing the crystal. The title compound is an important medicament and is used in the synthesis of anti-tumour drugs.

| S-EPMC2969253 | biostudies-literature

4-Nitro-benzoic acid-N-(pyrimidin-2-yl)aniline (1/1).

Project description:Four independent mol-ecules comprise the asymmetric unit of the title co-crystal, C(10)H(9)N(3)·C(7)H(5)NO(4), two for each component. Small conformational differences are noted for the benzoic acid derivatives, notably in the twists of the carb-oxy-lic acid residue out of the plane of the benzene ring to which it is connected [torsion angles = 167.62?(17) and 174.54?(17)°]. In the aniline derivative, the major difference is observed in the dihedral angles formed between the CN(3) and phenyl least-squares planes [1.51?(5) and 6.25?(6)°]. Pairs of mol-ecules associate via O-H?N and N-H?O hydrogen bonds leading to eight-membered {?HOCO?HNCN} hetero-synthons. The two-mol-ecule aggregates are consolidated in the crystal structure by C-H?O(nitro) and ?-? inter-actions [shortest centroid-centroid distance between benzene rings = 3.6242?(10)?Å].

| S-EPMC3247469 | biostudies-other

4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzene-sulfonamide-4-nitro-benzoic acid (1/1).

Project description:In the asymmetric unit of the title co-crystal, C(7)H(5)NO(4)·C(12)H(14)N(4)O(2)S, there are two independent but conformationally similar heterodimers, which are formed through inter-molecular N-H?O(carb-oxy) and carbox-yl-pyrimidine O-H?N hydrogen-bond pairs, giving a cyclic motif [graph set R(2) (2)(8)]. The dihedral angles between the rings in the sulfonamide molecules are 78.77?(8) and 82.33?(9)° while the dihedral angles between the ring and the CO(2)H group in the acids are 2.19?(9) and 7.02?(10)°. A two-dimensional structure parallel to the ab plane is generated from the heterodimer units through hydrogen-bonding associations between NH(2) and sulfone groups. Between neighbouring two-dimensional arrays there are two types of aromatic ?-? stacking inter-actions involving either one of the pyrimidine rings and a 4-nitro-benzoic acid mol-ecule [minimum ring centroid separation = 3.5886?(9)?Å] or two acid mol-ecules [minimum ring centroid separation = 3.7236?(10)?Å].

| S-EPMC3379250 | 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