Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-2-(4-tert-Butyl-phen-yl)-1-(4-chloro-1-ethyl-3-methyl-1H-pyrazol-5-yl)-2-cyano-ethenyl 2,2-dimethyl-propano-ate.

ABSTRACT: In the title compound, C(24)H(30)ClN(3)O(2), the dihedral angle between the aromatic rings is 30.78?(10)°.

SUBMITTER: Xu M

PROVIDER: S-EPMC3011771 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-2-(4-tert-Butyl-phen-yl)-1-(4-chloro-1-ethyl-3-methyl-1H-pyrazol-5-yl)-2-cyano-ethenyl 2,2-dimethyl-propano-ate.

Xu Man M Yu Haibo H Li Bin B

Acta crystallographica. Section E, Structure reports online 20101124 Pt 12

In the title compound, C(24)H(30)ClN(3)O(2), the dihedral angle between the aromatic rings is 30.78 (10)°. ...[more]

PMID: 21589554

Similar Datasets

(E)-2-(4-tert-But-ylphen-yl)-2-cyano-1-(3-methyl-1-vinyl-1H-pyrazol-5-yl)vinyl 2,2-dimethyl-propano-ate.

Project description:In the title compound, C(24)H(29)N(3)O(2), the dihedral angle between the benzene and pyrazole rings is 80.55?(7)°. The mol-ecule contains an acrylonitrile moiety and exists in an E conformation. Bioassay tests showed that the title compound exhibited higher acaricidal activity than its Z isomer.

| S-EPMC3254420 | biostudies-literature

(Z)-2-(4-tert-Butyl-phen-yl)-1-(4-chloro-1-ethyl-3-methyl-1H-pyrazol-5-yl)-2-cyano-vinyl pivalate.

Project description:In the title compound, C(24)H(30)ClN(3)O(2), the dihedral angle between the benzene and pyrazole rings is 56.86?(7)°. The C=C bond is significantly twisted, as indicated by the dihedral angle of 12.26?(1)° between the two sets of three atoms linked by the double bond.

| S-EPMC3213477 | biostudies-literature

Di-tert-butyl 2,2'-[(2-hydroxy-ethyl)aza-nedi-yl]diacetate.

Project description:In the title compound, C(14)H(27)NO(5), the hydr-oxy group and one of the acetate carbonyl O atoms are linked by an intra-molecular O-H⋯O hydrogen bond, forming an eight-membered ring. This inter-action gives rise to an asymmetric mol-ecular conformation.

| S-EPMC2971910 | biostudies-literature

tert-Butyl 4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxyl-ate.

Project description:The reaction of (E)-tert-butyl 4-[3-(dimethyl-amino)acrylo-yl]piperidine-1-carboxyl-ate with methyl-hydrazine leads to the formation of the title compound, C(14)H(23)N(3)O(2), with a 1-methyl-1H-pyrazol-5-yl substituent. The plane of the pyrazole ring forms a dihedral angle of 33.4 (1)° with the approximate mirror plane of the piperidine ring.

| S-EPMC2969088 | biostudies-literature

Ethyl 1-tert-butyl-2-(4-methoxy-phen-yl)-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title mol-ecule, C(21)H(24)N(2)O(3), the imidazole ring is essentially planar, with a maxium deviation of 0.015?(1)?Å. The dihedral angle between the benzene and imidazole rings is 65.47?(6)°. The crystal packing is stabilized by weak inter-molecular C-H?O and C-H?N hydrogen bonds, forming zigzag chains along the c axis. The crystal structure is further stabilized by C-H?? inter-actions.

| S-EPMC2984033 | biostudies-literature

(R)-Di-tert-butyl 1,1'-binaphthyl-2,2'-dicarboxyl-ate.

Project description:The crystal structure of the title compound, C(30)H(30)O(4), comprises two crystallographically independent half-mol-ecules which are completed by crystallographic twofold symmetry. The dihedral angles between the naphthalene ring planes are 85.83?(3) and 83.69?(3)° for the two molecules. The atoms of the tert-butyl group of one mol-ecule are disordered over two sets of sites with occupancies of 0.60:0.40. The crystal packing is achieved via ?-? stacking inter-actions between the naphthyl groups of adjacent mol-ecules, with a separation of 3.790?(1)?Å between the centroids of the rings.

| S-EPMC2968339 | biostudies-literature

Crystal structure of methyl (2R,3S)-3-[(tert-butyl-sulfin-yl)amino]-2-fluoro-3-phenyl-propano-ate.

Project description:The title compound, C14H20FNO3S, contains two chiral carbon centres and the absolute configuration has been confirmed as (2R,3S). In the crystal, adjacent mol-ecules are linked by weak C-H⋯O hydrogen bonds, generating zigzag chains along the a-axis direction.

| S-EPMC4719976 | biostudies-literature

(1H-1,2,3-Benzotriazol-1-yl)methyl 2,2-dimethyl-propano-ate.

Project description:In the title compound, C(12)H(15)N(3)O(2), the dihedral angle between the mean planes of the benzene and triazole rings is 0.331?(53) °. The side chain of the pivalate unit forms a dihedral angle of 69.04?(12)° with the benzotriazole unit. The ester group and two methyl groups of the pivalate unit are disordered with an occupancy ratio of 0.731?(3):0.269?(3). In the crystal, weak ?-? stacking inter-actions are observed between inversion-related benzene rings [centroid-centroid distance = 3.9040?(1)?Å].

| S-EPMC3344024 | biostudies-literature

tert-Butyl 3-[2,2-bis-(ethoxy-carbon-yl)vin-yl]-2-bromo-methyl-1H-indole-1-carboxyl-ate.

Project description:In the title compound, C(22)H(26)BrNO(6), the indole ring system is planar [maximum deviation 0.029?(2)?Å]. The tert-butyl bound carboxyl-ate group forms a dihedral angle of 17.54?(8)° with the indole ring system. In the crystal, mol-ecules are linked into centrosymmetric R(2) (2)(10) dimers by paired C-H?O hydrogen bonds.

| S-EPMC2971097 | biostudies-literature

tert-Butyl 3-[2,2-bis-(ethoxy-carbon-yl)-vinyl]-2-methyl-1H-indole-1-carboxyl-ate.

Project description:In the title compound, C(22)H(27)NO(6), the indole ring system is planar and the ethoxy-carbonyl chains adopt extended conformations. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds occur, resulting in R(2) (2)(16) dimers, which are inter-linked into a chain propagating along the a axis by π-π stacking inter-actions [centroid-centroid distance 3.5916 (9) Å].

| S-EPMC2968933 | 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