Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-(4-Bromo-phen-yl)pyrazine-2-carbox-amide.

ABSTRACT: The mol-ecule of the title compound, C(11)H(8)BrN(3)O, is close to planar (r.m.s. deviation of all 16 non-H atoms = 0.103?Å), a conformation stabilized by an intra-molecular N-H?N hydrogen bond, which generates an S(5) ring. In the crystal structure, supra-molecular chains mediated by C-H?O contacts (along a) are linked into a double layer via N?Br halogen bonds [3.207?(5)?Å] and C-Br?? inter-actions [Br?ring centroid(pyrazine) = 3.446?(3)?Å]. The layers stack along the b axis via weak ?-? inter-actions [ring centroid(pyrazine)?ring centroid(benzene) distance = 3.803?(4)?Å].

SUBMITTER: de Lima Ferreira M

PROVIDER: S-EPMC3009118 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-(4-Bromo-phen-yl)pyrazine-2-carbox-amide.

de Lima Ferreira Marcelle M de Souza Marcus V N MV Wardell Solange M S V SM Wardell James L JL Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20101009 Pt 11

The mol-ecule of the title compound, C(11)H(8)BrN(3)O, is close to planar (r.m.s. deviation of all 16 non-H atoms = 0.103 Å), a conformation stabilized by an intra-molecular N-H⋯N hydrogen bond, which generates an S(5) ring. In the crystal structure, supra-molecular chains mediated by C-H⋯O contacts (along a) are linked into a double layer via N⋯Br halogen bonds [3.207 (5) Å] and C-Br⋯π inter-actions [Br⋯ring centroid(pyrazine) = 3.446 (3) Å]. The layers stack along the b axis via weak π-π inter ...[more]

PMID: 21588934

Similar Datasets

N-(2-Iodo-phen-yl)benzene-carbox-imid-amide.

Project description:The title compound, C(13)H(11)IN(2), crystallizes with two independent molecules (A and B) in the asymmetric unit. The two aromatic rings are inclined to one another by 73.3?(2)° in molecule A, and by 74.4?(1)° in molecule B. In molecule A, the iodophenyl and the phenyl rings are inlclined to the N=C-N plane by 88.0?(4) and 19.0?(4)°, respectively. In molecule B the corresponding angles are 85.0?(4) and 20.7?(4)°, respectively. In the crystal, the two molecules are not parallel but have a dihedral angle between the iodophenyl rings of 8.6?(1)°, and 44.5?(2)° between the phenyl rings. The A and B molecules are linked vvia N-H?N hydrogen bonds to form -A-B-A-B- chains propagating along direction [100].

| S-EPMC3295497 | biostudies-literature

N-(2-Nitro-phen-yl)thio-phene-2-carbox-amide.

Project description:The title compound, C11H8N2O3S, shows two mol-ecules per asymmetric unit, with the dihedral angles between the benzene and thio-phene rings of 13.53 (6) and 8.50 (5)° being a notable difference between them. An intra-molecular N-H⋯O hydrogen-bond in each mol-ecule generates an S(6) ring motif. The crystal packing shows no classical hydrogen bonds with the mol-ecules being packed to form weak C-H⋯O and C-H⋯S inter-actions leading to R 2 (2)(9) and R 4 (4)(25) rings which are edge-shared, giving layers parallel to (010).

| S-EPMC4011230 | biostudies-literature

3-Bromo-1-(3-chloro-pyridin-2-yl)-N-(4-eth-oxy-phen-yl)-1H-pyrazole-5-carbox-amide.

Project description:In the title compound, C(17)H(14)BrClN(4)O(2), the pyrazole ring is almost coplanar with the benzene ring [dihedral angle = 0.5?(2)°], whereas the pyrazole ring is close to perpendicular to the 3-chloro-pyridine ring [dihedral angle = 73.7?(2)°]. An intra-molecular C-H?O hydrogen bond occurs. The dominant inter-action in the crystal packing is an N-H?N hydrogen bond, which generates a chain along the c axis. Weak inter-molecular C-H?O and C-H?N contacts are also observed.

| S-EPMC3009256 | biostudies-other

catena-Poly[[bis-(pyrazine-2-carbox-amide)mercury(II)]-di-?-chlorido].

Project description:In the polymeric title compound, [HgCl(2)(C(5)H(5)N(3)O)(2)](n), the Hg(II) atom (site symmetry ) adopts a distorted trans-HgN(2)Cl(4) octa-hedral coordination geometry. In the crystal, adjacent mercury ions are bridged by pairs of chloride ions, generating infinite [100] chains, and N-H?O and N-H?(N,N) hydrogen bonds help to consolidate the packing.

| S-EPMC2983533 | biostudies-literature

N-(Quinolin-8-yl)ferrocene-1-carbox-amide.

Project description:In the title compound, [Fe(C(5)H(5))(C(15)H(11)N(2)O)], the cyclo-penta-dienyl rings are essentially eclipsed, and the dihedral angle between the cyclo-penta-dienyl ring planes is 0.632?(10)°. The Fe atom is slightly closer to the substituted cyclo-penta-dienyl ring, with an Fe-centroid distance of 1.6374?(3)?Å [1.6494?(3)?Å for the unsubstituted ring]. The amide group is essentially coplanar with the substituted cyclo-penta-dienyl ring, with an N-C(O)-C-C torsion angle of 2.3?(3)°.

| S-EPMC3212180 | biostudies-literature

catena-Poly[[bis-(pyrazine-2-carbox-amide-κN)mercury(II)]-di-μ-bromido].

Project description:In the crystal structure of the title compound, [HgBr(2)(C(5)H(5)N(3)O)(2)](n), the Hg(II) cation is located on an inversion center and is coordinated by two N atoms from the pyrazine rings and four bridging Br(-) anions in a distorted octa-hedral geometry. The Br(-) anions bridge the Hg(II) cations with significantly different Hg-Br bond distances of 2.4775 (8) and 3.1122 (8) Å, forming polymeric chains running along the a axis. Inter-molecular N-H⋯O and N-H⋯N hydrogen bonds are effective in the stabilization of the crystal structure.

| S-EPMC2979956 | biostudies-literature

3-(4-Bromo-phen-yl)-5-[4-(dimethyl-amino)-phen-yl]-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:The mol-ecule of the title pyrazole derivative, C(18)H(19)BrN(4)S, is twisted. The central pyrazole ring, which adopts a flattened envelope conformation, is almost coplanar with the 4-bromo-phenyl ring, whereas it is inclined to the 4-(dimethyl-amino)-phenyl ring making dihedral angles of 1.68 (6) and 85.12 (6)°, respectively. The dihedral angle between the two benzene rings is 86.56 (6)°. The dimethyl-amino group is slightly twisted from the attached benzene ring [C-C-N-C torsion angles = 8.4 (2) and 8.9 (2)°]. In the crystal, mol-ecules are linked by inter-molecular N-H⋯S hydrogen bonds into chains along [20]. The crystal is further stabilized by C-H⋯π inter-actions.

| S-EPMC3052174 | biostudies-literature

6-Methyl-N-(2-methyl-phen-yl)-3-phenyl-1,6-dihydro-1,2,4,5-tetra-zine-1-carbox-amide.

Project description:In the title compound, C(17)H(16)N(5)O, the central tetra-zine ring adopts an unsymmetrical boat conformation with the two C atoms as flagpoles. This compound can be considered as having homoaromaticity. The crystal structure is stabilized by inter-molecular C-H?O inter-actions between a benzene H atom and the carbonyl O atom.

| S-EPMC2962064 | biostudies-literature

N-(2-Chloro-eth-yl)morpholine-4-carbox-amide.

Project description:The title compound, C7H13ClN2O2, synthesized by the reaction of 2-chloro-ethyl iso-cyanate and morpholine, crystallizes with four molecules in the asymmetric unit, which have similar conformations and comprise two pairs each related by approximate non-crystallographic inversion centres. Two of them have a modest orientational disorder of the 2-chloro-ethyl fragments [occupancy ratio of 0.778 (4):0.222 (4)]. In the crystal, mol-ecules are linked by N-H⋯O=C hydrogen bonds, forming three crystallographically different kinds of infinite hydrogen-bonded chains extending along [001].

| S-EPMC3998621 | biostudies-literature

Poly[diaqua-μ-oxalato-μ-pyrazine-2-carbox-yl-ato-lanthanum(III)].

Project description:In the title complex, [La(C(5)H(3)N(2)O(2))(C(2)O(4))(H(2)O)(2)](n), the La(III) ion is coordinated by one N and three O atoms from two pyrazine-2-carboxylate ligands, by four O atoms from two oxalate ligands and by two O atoms of two water molecules, displaying a distorted bicapped square-anti-prismatic geometry. The carboxyl-ate groups of pyrazine-2-carboxyl-ate and oxalate ligands link the lanthanum metal centres, forming layers parallel to (10). The layers are further connected by inter-molecular O-H⋯O and N-H⋯O hydrogen-bonding inter-actions, forming a three-dimensional supra-molecular network.

| S-EPMC2967913 | 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