Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tert-Butyl 3-benzyl-3-[(E)-2-benzyl-idene-3-oxocyclo-pent-yl]-2-oxoindoline-1-carboxyl-ate.

ABSTRACT: In the title compound, C(32)H(31)NO(4), the dihedral angles between the indoline ring and the two phenyl rings are 48.11 (9) and 66.55 (9)°. The mol-ecular conformation is stabilized by a weak intramolecular π-π stacking inter-action [centroid-centroid distance = 3.6377 (7) Å]. The crystal structure is stabilized by inter-molecular C-H⋯O hydrogen bonds, which form chains along the b axis.

SUBMITTER: Qiao Z

PROVIDER: S-EPMC3099990 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

tert-Butyl 3-benzyl-3-[(E)-2-benzyl-idene-3-oxocyclo-pent-yl]-2-oxoindoline-1-carboxyl-ate.

Qiao Zhen Z Liu Li L Wang Dong D

Acta crystallographica. Section E, Structure reports online 20110312 Pt 4

In the title compound, C(32)H(31)NO(4), the dihedral angles between the indoline ring and the two phenyl rings are 48.11 (9) and 66.55 (9)°. The mol-ecular conformation is stabilized by a weak intramolecular π-π stacking inter-action [centroid-centroid distance = 3.6377 (7) Å]. The crystal structure is stabilized by inter-molecular C-H⋯O hydrogen bonds, which form chains along the b axis. ...[more]

PMID: 21754139

Similar Datasets

tert-Butyl N'-[4-(2-pyrid-yl)benzyl-idene]hydrazinecarboxyl-ate.

Project description:In the mol-ecule of the title compound, C(17)H(19)N(3)O(2), the aromatic rings are oriented at a dihedral angle of 3.68 (3)°. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into chains along the a axis. A weak C-H⋯π inter-action is also present.

| S-EPMC2977800 | biostudies-literature

tert-Butyl 4-(4-chloro-anilino)-6-methyl-2-oxocyclo-hex-3-ene-carboxyl-ate.

Project description:In the title compound, C(18)H(22)ClNO(3), the dihedral angle between the benzene ring and the conjugated part of the enaminone ring is 55.19 (9)°. The ester substituent makes a dihedral angle of 81.0 (2)° with this latter moiety. The crystal structure features N-H⋯O and weak C-H⋯O inter-molecular inter-actions.

| S-EPMC3050184 | biostudies-literature

tert-Butyl 4-(2-diazo-acet-yl)piperazine-1-carboxyl-ate.

Project description:The title crystal structure, C(11)H(18)N(4)O(3), is the first diazo-acetamide in which the diazo-acetyl group is attached to an N atom. The piperazine ring is in a chair form and hence the mol-ecule has an extended conformation. Both ring N atoms are bonded in an essentially planar configuration with the sum of the C-N-C angles being 359.8 (2) and 357.7 (2)°. In the crystal structure, the O atom of the diazo-acetyl group accepts two H atoms from C-H donors, thus generating chains of weak hydrogen-bonded R(2) (1)(7) rings.

| S-EPMC2979480 | biostudies-literature

tert-Butyl imidazole-1-carboxyl-ate.

Project description:In the title compound, C(8)H(12)N(2)O(2), mol-ecules are inter-connected by weak C-H⋯O contacts with H⋯O distances of 2.30 Å, resulting in the formation of chains along [100]. According to graph-set analysis, the unitary descriptor of these chains is C(5). In addition, there are π-π stacking inter-actions between pyrazole rings (centroid distance = 3.878 Å and ring plane distance = 3.26 Å).

| S-EPMC2968161 | biostudies-literature

Synthesis and crystal structure of <i>tert</i>-butyl 1-(2-iodo-benzo-yl)cyclo-pent-3-ene-1-carboxyl-ate.

Project description:1-(2-Iodo-benzo-yl)-cyclo-pent-3-ene-1-carboxyl-ates are novel substrates to construct bi-cyclo-[3.2.1]octa-nes with anti-bacterial and anti-thrombotic activities. In this context, tert-butyl 1-(2-iodo-benzo-yl)-cyclo-pent-3-ene-1-carboxyl-ate, C17H19IO3, was synthesized and structurally characterized. The 2-iodo-benzoyl group is attached to the tertiary C atom of the cyclo-pent-3-ene ring. The dihedral angle between the benzene ring and the mean plane of the envelope-type cyclo-pent-3-ene ring is 26.0 (3)°. In the crystal, pairs of C-H⋯O hydrogen bonds link the mol-ecules to form inversion dimers.

| S-EPMC6727060 | biostudies-literature

(2R*,6S*)-tert-Butyl 2,6-bis-(hydroxy-meth-yl)morpholine-4-carboxyl-ate.

Project description:In the title compound, C(11)H(21)NO(5), the H atoms of the hydr-oxy groups are disordered over two positions, each in a 1:1 ratio. In the crystal, inter-molecular O-H⋯O hydrogen bonds link pairs of mol-ecules into centrosymmetric dimers. Weak inter-molecular O-H⋯O inter-actions further link these dimers into chains extended in the [100] direction.

| S-EPMC3006686 | 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

(3,5-Di-tert-butyl-2-eth-oxy-benzyl-idene)[2-(3,5-di-tert-butyl-1H-pyrazol-1-yl)eth-yl]amine.

Project description:The angles within the benzene ring in the title compound, C(30)H(49)N(3)O, ranging from 116.34 (16) to 124.18 (16)°, reflect the presence of electron-donating and electron-withdrawing substituents. The angles at the two electron-donating tert-butyl substituents are smaller than 120°, at the electron-withdrawing eth-oxy substituent larger than 120°, and at the imine substituent equal to 119.59 (16)°. The latter does not reflect the electron-donating nature of the imine group due to the presence of other substituents.

| S-EPMC3414966 | biostudies-literature

(2R,6S)-tert-Butyl 2-(benzhydryl-carbamo-yl)-6-methyl-morpholine-4-carboxyl-ate.

Project description:The title compound, C(24)H(30)N(2)O(4), was obtained by the reaction of (2R,6S)-4-(tert-but-oxy-carbon-yl)-6-methyl-morpho-line-2-carb-oxy-lic acid with diphenyl-methanamine in dimethyl-formamide solution. The morpholine ring is in a chair conformation. In the crystal, weak inter-molecular C-H⋯O hydrogen bonds link mol-ecules into chains along the b axis.

| S-EPMC3120296 | 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⋯π inter-actions.

| S-EPMC2984033 | 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