Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of [1,1'-biphen-yl]-2,2'-dicarbo-nitrile.

ABSTRACT: The complete mol-ecule of the title compound, C14H8N2, is generated by a twofold rotation axis located at the midpoint of the biphenyl C-C bond. The dihedral angle between the symmetry-related phenyl rings is 46.16?(3)°. In the crystal, mol-ecules are linked by slipped parallel ?-? inter-actions [centroid-centroid distance = 3.9451?(7)?Å, normal distance = 3.6293?(5)?Å, slippage 1.547?Å], forming columns along the b-axis direction.

SUBMITTER: Kang G

PROVIDER: S-EPMC4459381 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of [1,1'-biphen-yl]-2,2'-dicarbo-nitrile.

Kang Gihaeng G Kim Tae Ho TH Jeon Youngeun Y Kim Jineun J

Acta crystallographica. Section E, Crystallographic communications 20150530 Pt 6

The complete mol-ecule of the title compound, C14H8N2, is generated by a twofold rotation axis located at the midpoint of the biphenyl C-C bond. The dihedral angle between the symmetry-related phenyl rings is 46.16 (3)°. In the crystal, mol-ecules are linked by slipped parallel π-π inter-actions [centroid-centroid distance = 3.9451 (7) Å, normal distance = 3.6293 (5) Å, slippage 1.547 Å], forming columns along the b-axis direction. ...[more]

PMID: 26090209

Similar Datasets

Crystal structure of 4'-bromo-2,5-dihy-droxy-2',5'-dimeth-oxy-[1,1'-biphen-yl]-3,4-dicarbo-nitrile.

Project description:In the crystal of the title substituted hemibi-quinone derivative, C16H11BrN2O4 or [BrHBQH2(CN)2], the substituted benzene rings are rotated about the central C-C bond, forming a dihedral angle of 53.59?(7)°. The ring systems inter-act through an intra-molecular O-H?Ometh-oxy hydrogen bond, which induces a geometry quite different from those in previously reported hemibi-quinone structures. In the crystal, the mol-ecules associate through an inter-molecular O-H?Nnitrile hydrogen bond, forming chains which extend along [100] and are inter-linked through very weak C-H?N hydrogen bonds, giving a overall two-dimensional structure lying parallel to (010).

| S-EPMC4908508 | biostudies-literature

Crystal structure of 4'-bromo-2',5'-dimeth-oxy-2,5-dioxo-[1,1'-biphen-yl]-3,4-dicarbo-nitrile [BrHBQ(CN)2] benzene hemisolvate.

Project description:In the crystal of the title compound, C16H9BrN2O4·0.5C6H6, the mol-ecules stack in a centrosymmetric unit cell in a 2:1 stoichiometry with co-crystallized benzene solvent mol-ecules and inter-act via various weak inter-actions. This induces a geometry different from that predicted by theory, and is unique among the hemibi-quinones heretofore reported.

| S-EPMC4910353 | biostudies-literature

4,4'-Bis(2,2-diphenyl-vin-yl)-1,1'-biphen-yl.

Project description:The title mol-ecule, C(40)H(30), lies on an inversion center. The two unique phenyl rings form dihedral angles of 51.98?(8) and 67.58?(8)° with the essentially planar biphenyl unit [maximum deviation = 0.0360?(14)?Å].

| S-EPMC3050360 | biostudies-literature

Crystal structure of 4,4'-di-nitro-[1,1'-biphen-yl]-2-amine.

Project description:In the title biphenyl derivative, C12H9N3O4, the dihedral angle between the benzene rings is 52.84 (10)°. The nitro group attached to the benzene ring is inclined to the ring by 4.03 (2)°, while the nitro group attached to the amino-substituted benzene ring is inclined to the ring by 8.84 (2)°. In the crystal, mol-ecules are linked by two pairs of N-H⋯O hydrogen bonds, forming chains propagating along [101]. Within the chains, these N-H⋯O hydrogen bonds result in the formation of R22(20) and R22(14) ring motifs. The latter ring motif is reinforced by a pair of C-H⋯O hydrogen bonds, enclosing R21(6) ring motifs. The chains are linked by a second C-H⋯O hydrogen bond, forming a three-dimensional supra-molecular structure.

| S-EPMC5382619 | biostudies-literature

Crystal structure of 2-diazo-imidazole-4,5-dicarbo-nitrile.

Project description:In the title compound, C5N6, all the atoms are approximately coplanar. In the crystal, mol-ecules are packed with short contact distances of 2.885 (2) (between the diazo N atom connected to the ring and a cyano N atom on a neighboring mol-ecule) and 3.012 (2) Å (between the terminal diazo N atom and an N atom of a neighboring imidazole ring).

| S-EPMC4518995 | biostudies-literature

Crystal structure of 2,3'-bi-pyridine-2',6'-dicarbo-nitrile.

Project description:The title compound, C12H6N4, crystallizes with four independent mol-ecules (A, B, C and D) in the asymmetric unit. The dihedral angles between the two pyridine rings in each mol-ecule are 25.25?(8)° in A, 5.51?(9)° in B, 11.11?(9)° in C and 16.24?(8)° in D. In the crystal, mol-ecules A and B are linked by C-H?N hydrogen bonds to form layers extending parallel to the ab plane, while mol-ecules C and D are linked by C-H?N hydrogen bonds forming -C-D-C-D- chains propagating along the b-axis direction. The layers and the chains are stacked alternately along the c axis through offset ?-? and C?N?? [N-to-pyridine-centroid distance = 3.882?(2)?Å] inter-actions, resulting in the formation of a supra-molecular framework.

| S-EPMC6127714 | biostudies-literature

2,2'-Dimethoxy-biphen-yl.

Project description:The mol-ecule of the title compound, C(14)H(14)O(2), lies on a crystallographic twofold axis perpendicular to the central C-C bond; there is one half-mol-ecule in the asymmetric unit. The angle between the least-squares planes of the two aromatic rings is 66.94?(7)°. The meth-oxy group, with a twist angle of 10.69?(8)°, is slightly out of the plane of the benzene ring. In the crystal structure, C-H?? inter-actions are observed between adjacent mol-ecules along the c-axis direction.

| S-EPMC2960700 | biostudies-literature

Crystal structure of (E)-1-([1,1'-biphen-yl]-4-yl)-3-(3-nitro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C21H15NO3, the mol-ecule has an E conformation about the C=C bond, and the C-C=C-C torsion angle is -178.24 (18)°. In the mol-ecule, the planes of the terminal rings are twisted by an angle of 42.19 (10)°, while the biphenyl part is not planar, with a dihedral angle between the rings of 39.2 (1)°. The dihedral angle between the nitro-phenyl ring and the inner benzene ring is 5.56 (9)°. The 3-nitro group is approximately coplanar with the benzene ring to which it is attached [O-N-C-C = 0.1 (3)°]. In the crystal, mol-ecules are linked via C-H⋯π inter-actions, involving the terminal benzene rings, forming corrugated layers parallel to (100).

| S-EPMC4384577 | biostudies-literature

(4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarbo-nitrile.

Project description:The title compound, C7H8N2O2, formed by dehydration of the corresponding dicarboxamide, crystallizes as rectangular prisms. The mol-ecules have a C 2 axis of symmetry through the C atom bearing the methyl groups and the mid-point of the ring C-C bond, and the 1,3-dioxolane ring adopts the extreme twist conformation of the two possible with this symmetry. This brings the two nitrile groups nearest to a linear arrangement when the mol-ecule is viewed along the ring C-C bond. The correct absolute configuration of the mol-ecule was defined by that of the original starting material, (2R,3R)-tartaric acid. The packing is largely controlled by a number of C-H?N interactions.

| S-EPMC3770379 | biostudies-literature

Crystal structure of trans-1,4-bis-[(tri-methyl-sil-yl)-oxy]cyclo-hexa-2,5-diene-1,4-dicarbo-nitrile.

Project description:The asymmetric unit of the title compound, C14H22N2O2Si2, contains one half of the mol-ecule, which is completed by inversion symmetry. The cyclo-hexa-2,5-diene ring is exactly planar and reflects the bond-length distribution of a pair of located double bonds [1.3224?(14)?Å] and two pairs of single bonds [1.5121?(13) and 1.5073?(14)?Å]. The tetra-hedral angle between the sp (3)-C atom and the two neighbouring sp (2)-C atoms in the cyclo-hexa-2,5-diene ring is enlarged by about 3°.

| S-EPMC4158486 | 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