Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Dimethyl 2-amino-biphenyl-4,4'-di-carboxyl-ate.

ABSTRACT: The title compound, C16H15NO4, exhibits two near-planar aromatic ester groups with a maximum aryl-ester torsion angle of 1.9?(2)°. The dihedral angle between the benzene rings is 44.7?(1)°. In the crystal, N-H?O hydrogen bonding is observed along with C-H?O contacts, forming chanins along [101]. No ?-? inter-actions were noted between the benzene rings.

SUBMITTER: Lehane RL

PROVIDER: S-EPMC3648318 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Dimethyl 2-amino-biphenyl-4,4'-di-carboxyl-ate.

Lehane Ryan L RL Golen James A JA Rheingold Arnold L AL Manke David R DR

Acta crystallographica. Section E, Structure reports online 20130427 Pt 5

The title compound, C16H15NO4, exhibits two near-planar aromatic ester groups with a maximum aryl-ester torsion angle of 1.9 (2)°. The dihedral angle between the benzene rings is 44.7 (1)°. In the crystal, N-H⋯O hydrogen bonding is observed along with C-H⋯O contacts, forming chanins along [101]. No π-π inter-actions were noted between the benzene rings. ...[more]

PMID: 23723938

Similar Datasets

Dimethyl 2,2'-di-nitro-biphenyl-4,4'-di-carboxyl-ate.

Project description:The title compound, C16H12N2O8, exhibits two near-planar aromatic ester groups with ar-yl-ester dihedral angles of 2.1 (2) and 4.2 (3)°. The dihedral angle between the aromatic rings is 58.0 (1)°. The two nitro groups are tilted slightly from the plane of the aromatic rings, making dihedral angles of 14.1 (1) and 8.2 (2)°. In the crystal, mol-ecules are connected by weak C-H⋯O inter-actions, forming a three-dimensional network.

| S-EPMC3998396 | biostudies-literature

Dimethyl 2-nitro-biphenyl-4,4'-di-carboxyl-ate.

Project description:The title compound, C16H13NO6, exhibits a biphenyl unit with a dihedral angle between the two aryl rings of 56.01 (5)°. The two ester groups vary slightly from planarity, with ar-yl-ester dihedral angles of 4.57 (5) and 16.73 (5)°. The nitro group is turned from the aromatic unit with an ar-yl-nitro dihedral angle of 48.66 (4)°. In the crystal, mol-ecules are connected by weak C-H⋯O inter-actions, forming a three-dimensional network.

| S-EPMC3998483 | biostudies-literature

Dimethyl 3,3'-di-meth-oxy-biphenyl-4,4'-di-carboxyl-ate.

Project description:In the title compound, C18H18O6, the biphenyl moiety is twisted with a dihedral angle of 29.11 (10)°. The carbometh-oxy groups form C-C-C-O torsion angles of -18.3 (3) and -27.7 (3)° with the attached rings, as a result of steric hindrances from the nearby meth-oxy groups. In the absence of stacking inter-actions and with no H⋯O contacts shorter than 2.7 Å, the packing is dominated by weaker van der Waals inter-actions.

| S-EPMC3998533 | biostudies-literature

Crystal structure of dimethyl 4,4'-di-meth-oxy-biphenyl-3,3'-di-carboxyl-ate.

Project description:In the title compound, C18H18O6, the benzene rings are coplanar due to the centrosymmetric nature of the mol-ecule, with an inversion centre located at the midpoint of the C-C bond between the two rings. Consequently, the methyl carboxyl-ate substituents are oriented in a trans fashion with regards to the bond between the benzene rings. The methyl carboxyl-ate and meth-oxy substituents are rotated slightly out of plane relative to their parent benzene rings, with dihedral and torsion angles of 18.52 (8) and -5.22 (15)°, respectively. The shortest O⋯H contact between neighbouring mol-ecules is about 2.5 Å. Although some structure-directing contributions from C-H⋯O hydrogen-bonding inter-actions are possible, the crystal packing seems primarily directed by weak van der Waals forces.

| S-EPMC4778817 | biostudies-literature

Dimethyl biphenyl-4,4'-dicarboxyl-ate.

Project description:The asymmetric unit of the title compound, C(16)H(14)O(4), consists of one half-mol-ecule of an essentially planar biphenyl-dicarboxylic acid ester, with the complete molecule generated by an inversion centre. The maximum deviation from a least-squares plane through all non-H atoms occurs for the peripheric methyl groups and amounts to 0.124?(2)?Å. The solid represents a typical mol-ecular crystal without classical hydrogen bonds. The shortest inter-molecular contacts do not differ significantly from the sum of the van der Waals radii of the atoms involved.

| S-EPMC2969505 | biostudies-literature

Diethyl 4-(biphenyl-4-yl)-2,6-dimethyl-1,4-di-hydro-pyridine-3,5-di-carboxyl-ate.

Project description:The title compound, C25H27NO4, has a flattened di-hydro-pyridine ring. The benzene and phenyl rings are synclinal to one another, forming a dihedral angle of 49.82?(8)°; the axis of the biphenyl rings makes an 81.05?(9)° angle to the plane of the di-hydro-pyridine ring. In the crystal, N-H?O hydrogen bonds link the mol-ecules into chain motifs running along the a-axis direction. The chains are cross-linked by C-H?O inter-actions, forming sheet motifs running slightly off the (110) plane, together with an intermolecular interaction between head-to tail biphenyl groups, thus making the whole crystal packing a three-dimensional network. Intra-molecular C-H?O hydrogen bonds are also observed.

| S-EPMC4120632 | biostudies-literature

Biphenyl-4,4'-diyl bis-(2,2,5,5-tetra-methyl-1-oxyl-3-pyrroline-3-carboxyl-ate).

Project description:In the title compound, C(30)H(34)N(2)O(6), the complete molecule is generated by a crystallographic 2/m symmetry operation. The 1-oxyl-3-pyrroline-3-carboxyl-ate group lies on a mirror plane. The dihedral angle between the ring planes of the biphenyl fragment is constrained by symmetry to be zero, resulting in rather short intramolecular H?H contact distances of 2.02?Å. In the crystal, molecules are connected along the a-axis direction by very weak intermolecular methyl-phenyl C-H?? interactions. The C-H bond is not directed to the center of the benzene ring, but mainly to one C atom [C-H?C(x?-?1, y, z): H?C = 2.91?Å and C-H?C = 143°].

| S-EPMC2977196 | biostudies-literature

Dimethyl 6-iodo-2-methyl-1,2-di-hydro-quinoline-2,4-di-carboxyl-ate.

Project description:In the title compound, C14H14INO4, the di-hydro-pyridine ring adopts a twist conformation. In the crystal, pairs of N-H?O and C-H?O hydrogen bonds link the mol-ecules into inversion R 2 (2)(10) and R 2 (2)(18) dimers, forming infinite double chains running along the c axis.

| S-EPMC3884475 | biostudies-literature

Ethyl 2-amino-4,5-dimethyl-thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(9)H(13)NO(2)S, the mean planes of thio-phene ring [maximum deviation = 0.0042 (10) Å] and eth-oxy-carbonyl group [0.0242 (15) Å] are almost coplanar [dihedral angle between them = 0.68 (11)°]. The H atoms of the two methyl groups attached to the thio-phene ring are each disordered over two orientations with site-occupancy ratios of 0.77 (4):0.23 (4) and 0.84 (4):0.16 (4). An intra-molecular N-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into an infinite wave-like chain running parallel to the b-axis direction. The crystal structure also features C-H⋯π inter-actions.

| S-EPMC3393923 | biostudies-literature

Propane-1,3-diaminium pyridine-2,5-di-carboxyl-ate dimethyl sulfoxide mono-solvate.

Project description:In the crystal structure of the title solvated molecular salt, C(3)H(12)N(2) (2+)·C(7)H(3)NO(4) (2-)·C(2)H(6)OS, two amine groups of propane-1,3-diamine (pda) are protonated and two carb-oxy-lic acid groups of pyridine-2,5-dicarb-oxy-lic acid (2,5-pydcH(2)) are deprotonated. The crystal packing features N-H⋯O hydrogen bonds and weak C-H⋯O inter-molecular inter-actions.

| S-EPMC3051960 | 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