Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of diethyl 3-(3-chloro-phen-yl)-2,2-di-cyano-cyclo-propane-1,1-di-carboxyl-ate.

ABSTRACT: In the racemic title compound, C17H15ClN2O4, which has been synthesized and the crystal structure of the solvent-free mol-ecule determined, the angle between the planes of the benzene and cyclo-propane rings is 54.29 (10)°. The mol-ecular conformation is stabilized by two weak intra-molecular C-H⋯Ocarbox-yl inter-actions. In the crystal, C-H⋯O hydrogen bonds form centrosymmetric cyclic R 2 (2)(10) dimers which are linked into chain substructures extending along c. Further C-H⋯Nnitrile hydrogen bonding, including a centrosymmetric cyclic R 2 (2)(14) association, link the chain substructures, forming a two-dimensional layered structure extending across the approximate ab plane. No significant π-π or halogen-halogen inter-molecular inter-actions are present in the crystal.

SUBMITTER: May NV

PROVIDER: S-EPMC4770972 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2,2'-[1,1'-(Propane-1,3-diyldioxy-dinitrilo)diethyl-idyne]di-1-naphthol.

Project description:The mol-ecule of the title compound, C(27)H(26)N(2)O(4), lies across a crystallographic inversion centre and adopts an l-shaped configuration. Within the mol-ecule, the two naphthalene units are approximately perpendicular, making a dihedral angle of 80.24?(5)°. The two intramolecular O-H?N hydrogen bonds, generate S(6) ring motifs. In the crystal structure, every mol-ecule links five other mol-ecules into an infinite cross-linked layered supra-molecular structure via inter-molecular C-H?O hydrogen bonds, C-H?? inter-actions and ?-? stacking inter-actions [centroid-centroid distance = 3.956?(4)?Å].

| S-EPMC2969260 | biostudies-literature

(1SR,3SR)-[(SR)-Cyano-(3-phenoxy-phen-yl)meth-yl] 3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-en-yl]-2,2-dimethyl-cyclo-propane-1-carboxyl-ate.

Project description:In the crystal of the title compound, C(23)H(19)ClF(3)NO(3), mol-ecules are linked by one C-H⋯O hydrogen bond and two C-H⋯π inter-actions into a three-dimensional network.

| S-EPMC2960082 | biostudies-literature

Methyl c-1-cyano-t-2-methyl-sulfonyl-3-phenyl-cyclo-propane-carboxyl-ate.

Project description:The title compound, C(13)H(13)NO(4)S, is a racemic mixture of enanti-omers. Short intra-molecular contacts between sulfonyl O and ester carbonyl C atoms are observed [C?O = 2.881?(1), 2.882?(1) and 2.686?(1) Å], indicating the possibility of donor-acceptor inter-actions between these groups. The dihedral angle between the phenyl and cyclopropyl rings is 79.3?(1)°.

| S-EPMC3120552 | biostudies-literature

2,2-Diethyl 3,4-dimethyl 5-(4-cyano-phen-yl)pyrrolidine-2,2,3,4-tetra-carboxyl-ate.

Project description:The title compound, C(21)H(24)N(2)O(8), was synthesized by a 1,3-dipolar cyclo-addition reaction of dimethyl fumarate, diethyl 2-amino-malonate and 4-cyano-benzaldehyde. Both methyl ester groups display a trans configuration and the pyrrolidine ring possesses an envelope conformation, with the C atom in the 3-position as the flap. In the crystal, N-H⋯N hydrogen bonds and weak C-H⋯O inter-actions occur.

| S-EPMC3414296 | biostudies-literature

2,2'-[1,1'-(Propane-1,3-diyldioxy-dinitrilo)diethyl-idyne]diphenol.

Project description:The title compound, C(19)H(22)N(2)O(4), was synthesized by the reaction of 2'-hydroxy-acetophenone with 1,3-bis-(amino-oxy)propane in ethanol. Intra-molecular O-H⋯N and weak C-H⋯O hydrogen bonds stabilize the three-dimensional structure. A twofold rotation axis passes through the molecule.

| S-EPMC2961531 | biostudies-literature

2,2'-[(E,E)-1,1'-(2,2-Dimethyl-propane-1,3-diyldinitrilo)diethyl-idyne]diphenol.

Project description:The title Schiff base, C(21)H(26)N(2)O(2), contains two intra-molecular O-H?N hydrogen bonds between the hydroxyl groups and the nearest imine N atoms, each leading to a six-membered ring. Weak C-H?O hydrogen bonds result in a ladder network running along the a axis. In addition, inter-molecular C-H?? inter-actions serve to stabilize the extended structure.

| S-EPMC2969254 | biostudies-literature

Poly[[?-2,2'-diethyl-1,1'-(propane-1,3-di-yl)di-1H-imidazole-?N:N](?-5-hy-droxy-isophthalato-?O:O)zinc].

Project description:In the title coordination polymer, [Zn(C(8)H(4)O(5))(C(13)H(20)N(4))](n), the Zn(II) ion is coordinated by an O(2)N(2) donor set in a distorted tetra-hedral geometry. The Zn(II) ions are connected by 5-hy-droxy-isophthalate (hbdc) and 2,2'-diethyl-1,1'-(propane-1,3-di-yl)di-1H-imidazole (pbie) ligands, forming a threefold inter-penetrating diamondoid framework. In the pbie ligand, one of the ethyl-imidazole groups is disordered over two positions, with a site-occupancy ratio of 0.670?(9):0.330?(9). An inter-molecular O-H?O hydrogen bond is formed between the hy-droxy and carboxyl-ate groups of the hbdc ligands.

| S-EPMC3246967 | biostudies-literature

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

(E)-(4-Bromo-benzyl-idene)amino cyclo-propane-carboxyl-ate.

Project description:In the title compound, C(11)H(10)BrNO(2), the dihedral angle between the benzene and cyclo-propane ring planes is 49.4?(3)°. The C-C-N-O torsion angle is -175.1?(3)°, which indicates that the C=N double bond is in the E configuration.

| S-EPMC3275239 | biostudies-literature

2-Amino-pyridinium 1-phenyl-cyclo-propane-1-carboxyl-ate.

Project description:In the title salt, C(5)H(7)N(2) (+)·C(10)H(9)O(2) (-), 2-amino-pyridine and 1-phenyl-cyclo-propane-1-carb-oxy-lic acid crystallize together, forming a 2-amino-pyridinium-carboxyl-ate supra-molecular heterosynthon involving two N-H?O hydrogen bonds, which in turn dimerizes to form a four-component supra-molecular unit also sustained by N-H?O hydrogen bonding. A C-H?? inter-action between a pyridine C-H group and the centroid of the phenyl ring of the anion further stabilizes the four-component supra-molecular unit. The overall crystal packing also features C-H?O inter-actions.

| S-EPMC3011640 | 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