Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-(4-Cyano-benz-yl)benzamide.

ABSTRACT: The title compound, C(15)H(12)N(2)O, is a derivative of 4-(amino-meth-yl)benzonitrile, an important pestcide inter-mediate. In the crystal structure, mol-ecules are linked via inter-molecular N-H⋯O hydrogen bonds, forming infinite chains.

SUBMITTER: Tong YL

PROVIDER: S-EPMC2959981 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

N-(Cyano-meth-yl)benzamide.

Project description:In the structure of the title compound, C(9)H(8)N(2)O, the amide group is twisted by a dihedral angle of 21.86?(7)° with respect to the benzene ring, while the planes of the benzene ring and cyano-methyl group form a dihedral angle of 53.13?(11)°. In the crystal structure, mol-ecules are linked via N-H?O hydrogen bonds, forming a chain running parallel to the a axis.

| S-EPMC2983510 | biostudies-literature

N-(4-Cyano-phen-yl)-2,6-difluoro-benzamide.

Project description:In the title compound, C(14)H(8)F(2)N(2)O, the amide plane is inclined at dihedral angles of 28.12?(12) and 32.89?(12)° with respect to the two benzene rings; the dihedral angle between the two rings is 5.58?(5)°. In the crystal, inter-molecular N-H?O and C-H?F hydrogen bonds link adjacent mol-ecules into a double-chain structure along the b axis.

| S-EPMC3011460 | biostudies-literature

4-[1-(4-Cyano-benz-yl)-1H-benzimidazol-2-yl]benzonitrile.

Project description:In the title compound, C(22)H(14)N(4), a new substituted benzimidazole, three inter-molecular C-H?N inter-actions link neighbouring mol-ecules into different dimers with R(2) (2)(12), R(2) (2)(8) and R(2) (2)(24) ring motifs. A fourth C-H?N inter-action links neighbouring mol-ecules along the c axis. There is also a short inter-molecular contact between the azomethine (C=N) segment of the benzimidazole ring and one of the C atoms of a neighbouring benzene ring [N?C = 3.191?(5), C?C = 3.364?(6)?Å], which links the mol-ecules along the a axis. The two cyano-benzene rings are almost perpendicular to each other, with an inter-planar angle of 87.70?(7)°. The dihedral angles between the mean planes of the benzimidazole ring and the two outer benzene rings are 36.27?(16) and 86.70?(16)°. In the crystal structure, mol-ecules are stacked down the a axis with centroid-centroid distances of 3.906?(2)-3.912?(2)?Å and inter-planar distances of 3.5040?(17) and 3.6235?(17)?Å.

| S-EPMC2969064 | biostudies-literature

N-(4-Hydr-oxy-3-methoxy-benz-yl)benzamide.

Project description:In the mol-ecular structure of the title compound, C(15)H(15)NO(3), the two benzene rings are twisted with respect to each other, making a dihedral angle of 75.11?(10)°. In the amide fragment, the C=O and C-N bond distances are 1.248?(3) and 1.321?(3)?Å, respectively, indicating electron delocalization. A partially ovelapped arrangement between parallel hydroxy-methoxy-benzene rings is observed in the crystal structure, and the face-to-face distance of 3.531?(16)?Å suggests the existence of weak ?-? stacking. N-H?O and O-H?O hydrogen bonding is also present in the crystal structure.

| S-EPMC2977390 | biostudies-literature

1-(4-Cyano-benz-yl)-4-methyl-pyridinium bromide.

Project description:In the title compound, C(14)H(13)N(2) (+)·Br(-), the 1-(4-cyano-benz-yl)-4-methyl-pyridinium cation has a ?-shaped conformation, and the dihedral angle between the benzene and pyridinium rings is 75.8?(2)°. In the crystal, two cations form a dimer through ?-? inter-actions between pyridine rings [the centroid-centroid distance is 3.685?(1)?Å].

| S-EPMC2969263 | biostudies-literature

3-Cyano-N-(2-hydroxy-benz-yl)anilinium chloride.

Project description:In the cation of the title compound, C(14)H(13)N(2)O(+)·Cl(-), the two benzene rings are roughly parallel and are twisted slightly from each other by a dihedral angle of only 2.87?(1)°. In the crystal, weak inter-molecular N-H?Cl and O-H?Cl hydrogen bonds link the cations and anions into chains extended along the b axis.

| S-EPMC2983496 | biostudies-literature

Bis[(4-cyano-benz-yl)ammonium] bis-(perchlorate) monohydrate.

Project description:The asymmetric unit of the title compound, 2C(8)H(9)N(2) (+)·2ClO(4) (-)·H(2)O, consists of two (4-cyano-benz-yl)>ammonium cations, two disordered ClO(4) (-) anions and one water mol-ecule. The differences in the two cations are reflected in the N-C-C-C torsion angles [-94.7?(3) and -115.9?(3)°]. In addition, the cations show different hydrogen-bonding patterns as one N atom bonds to two O atoms of ClO(4) (-) ions, while the other N atom is involved in hydrogen bonding with the O atoms of the ClO(4) (-) ions and water mol-ecules. In the crystal, N-H?O and O-H?O hydrogen bonds result in a three-dimensional network. An O atom in each of the anions is disordered over two positions of equal occupancy.

| S-EPMC3239064 | biostudies-literature

3-Cyano-N-(2-hy-droxy-benz-yl)anilinium nitrate.

Project description:In the crystal structure of the title compound, C(14)H(13)N(2)O(+)·NO(3) (-), N-H?O and O-H?O hydrogen bonds link cations and anions into a two-dimensional network parallel to (100). The dihedral angle between the rings is 9.48?(2)°.

| S-EPMC3051545 | biostudies-literature

1,8,16,23-Tetra-kis(2-cyano-benz-yl)bis-p-xylylbis-m-xylyldiamine.

Project description:The title compound {systematic name: 2,2',2'',2'''-[3,7,11,15-tetra-aza-1(1,4),5(1,3),9(1,4),13(1,3)-tetra-benzena-cyclo-hexadeca-phane-3,7,11,15-tetra-yltetra-methyl-ene]tetra-benzonitrile}, C(64)H(56)N(8), is a centrosymmetric macrocycle that is consolidated into the crystal structure by C-H?? inter-actions.

| S-EPMC2959753 | biostudies-literature

5-(2-Cyano-benz-yl)-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-2-yl acetate.

Project description:In the title mol-ecule, C17H16N2O2S, the tetra-hydro-pyridine ring exhibits a half-chair conformation. The mean planes of the ester chain and benzene ring are twisted by 5.5?(1) and 81.32?(5)°, respectively, from the plane of thio-phene ring. In the crystal, weak C-H?O inter-actions link mol-ecules related by translation along [100] into chains.

| S-EPMC3648246 | 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