Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tert-Butyl 2-methyl-2-(4-methyl-benzo-yl)propanoate.

ABSTRACT: The title compound, C(16)H(22)O(3), is bent with a dihedral angle of 75.3 (1)° between the mean planes of the benzene ring and a group encompassing the ester functionality (O=C-O-C). In the crystal, the mol-ecules are linked into infinite chains held together by weak C-H⋯O hydrogen-bonded inter-actions between an H atom on the benzene ring of one mol-ecule and an O atom on the ketone functionality of an adjacent mol-ecule. The chains are arranged with neighbouring tert-butyl and dimethyl groups on adjacent chains exhibiting hydro-phobic stacking, with short C-H⋯H-C contacts (2.37 Å) between adjacent chains.

SUBMITTER: Gould GB

PROVIDER: S-EPMC2979969 | biostudies-literature | 2010 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

tert-Butyl 2-methyl-2-(4-methyl-benzo-yl)propanoate.

Gould Graham B GB Jackman Brock G BG Logue Marshall W MW Luck Rudy L RL Pignotti Louis R LR Smith Adrian R AR White Nicholas M NM

Acta crystallographica. Section E, Structure reports online 20100130 Pt 2

The title compound, C(16)H(22)O(3), is bent with a dihedral angle of 75.3 (1)° between the mean planes of the benzene ring and a group encompassing the ester functionality (O=C-O-C). In the crystal, the mol-ecules are linked into infinite chains held together by weak C-H⋯O hydrogen-bonded inter-actions between an H atom on the benzene ring of one mol-ecule and an O atom on the ketone functionality of an adjacent mol-ecule. The chains are arranged with neighbouring tert-butyl and dimethyl groups ...[more]

PMID: 21579897

Similar Datasets

tert-Butyl 2-methyl-2-(4-nitro-benzo-yl)propanoate.

Project description:The title compound, C(15)H(19)NO(5), is bent with a dihedral angle of 61.8 (2)° between the mean planes of the benzene ring and a group encompassing the ester functionality (O=C-O-C). The dihedral angle of 0.8 (2)° between the mean planes of the nitro group and the benzene ring indicates near coplanarity. In the crystal, each mol-ecule is linked to four adjacent mol-ecules by weak C-H⋯O hydrogen-bonding inter-actions. Both benzene H atoms ortho to the ketone O atom form C-H⋯O hydrogen bonds with the keto O atoms of two neighboring mol-ecules (of the keto and ester groups, respectively), and the two other inter-actions involve the H atoms from a methyl group of the dimethyl residue, displaying C-H⋯O inter-actions with the O atoms of the nitro groups. These four inter-actions for each mol-ecule lead to the formation of two-dimensional sheets with a hydro-philic inter-ior, held together by weak hydrogen-bonded inter-actions, and a hydro-phobic exterior composed of protruding methyl groups which interst-ack with the methyl groups in adjacent sheets.

| S-EPMC2979732 | biostudies-literature

tert-Butyl 2-(4-chloro-benzo-yl)-2-methyl-propanoate.

Project description:The title compound, C(15)H(19)ClO(3), is bent with a dihedral angle of 72.02 (9)° between the mean planes of the benzene ring and a group encompassing the ester functionality (O=C-O-C). In the crystal, mol-ecules related by inversion symmetry are connected by weak C-H⋯O inter-actions into infinite chains. These inter-actions involve H atoms from a methyl group of the dimethyl residue and the O atoms of the ketone on one side of a mol-ecule; on the other side there are inter-actions between H atoms of the benzene ring and the carbonyl O atoms of the ester functionality. There are no directional inter-actions between the chains.

| S-EPMC2979824 | biostudies-literature

tert-Butyl 2-benzoyl-2-methyl-propanoate.

Project description:The title compound, C(15)H(20)O(3), is bent with a dihedral angle of 67.28 (9)° between the mean planes of the phenyl ring and a group encompassing the ester functionality (O=C-O-C). In the crystal, mol-ecules related by inversion symmetry are connected by weak C-H⋯O inter-actions into infinite chains. On one side of the mol-ecule there are two adjacent inter-actions between neighbouring mol-ecules involving the H atoms of methyl groups from the dimethyl groups and the O atoms of the ketone; on the other side, there are also two inter-actions to another adjacent mol-ecule involving the H atoms on the phenyl rings and the carbonyl O atoms of the ester functionality.

| S-EPMC2979963 | biostudies-literature

tert-Butyl N-(4-methyl-2-pyrid-yl)-carbamate.

Project description:The crystal structure of the title compound, C(11)H(16)N(2)O(2), contains two crystallographically independent mol-ecules forming dimers by pairs of inter-molecular N-H⋯N hydrogen bonds. The two mol-ecules are related by a pseudo-twofold axis. The dihedral angle between the pyridine ring and the carbamate plane differs in the two mol-ecules [12.1 (3) and 3.5 (3)°].

| S-EPMC2959623 | biostudies-literature

2,4-Di-tert-butyl-6-[1-(3,5-di-tert-butyl-2-hydroxy-phen-yl)eth-yl]phenyl 4-methyl-benzene-sulfonate.

Project description:The title compound, C(37)H(52)O(4)S, was obtained by the reaction of 6,6'-(ethane-1,1-di-yl)bis-(2,4-di-tert-butyl-phenol) and 4-methyl-benzene-1-sulfonyl chloride. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen bond. Two of the tert-butyl groups are disordered over two sets of sites with occupancies 0.530 (15)/0.470 (15) and 0.615 (11)/0.385 (11).

| S-EPMC2968069 | biostudies-literature

tert-Butyl 5-(4-methoxy-phen-yl)-1-methyl-2-oxopyrrolidin-3-yl carbonate.

Project description:In the title compound, C(17)H(23)NO(5), the pyrrolidinone ring is in an envelope conformation. The tert-butyl carbonate and 4-methoxy-phenyl groups are arranged on the same side of the pyrrolidinone ring. The meth-oxy group is coplanar with the attached benzene ring. The mol-ecules are linked into chains along the b axis via C-H?O hydrogen bonds.

| S-EPMC2960895 | biostudies-other

tert-Butyl N-[1-diazo-acetyl-3-(methyl-sulfan-yl)prop-yl]carbamate.

Project description:In the enanti-omerically pure title compound, C(11)H(19)N(3)O(3)S, the chain C-N-C(O)-O-C-C (from the asymmetric carbon to a methyl of the tert-butyl group) displays an extended conformation. In the crystal, mol-ecules are linked into chains parallel to the c axis by classical N-H⋯O(diazo-carbon-yl) hydrogen bonding and an unusual inter-molecular three-centre inter-action involving the amino acid (aa) carbonyl O(aa) and the diazo-carbonyl grouping C(O)-CH-N N, with H⋯O(aa) = 2.51 Å and N⋯O(aa) = 2.8141 (14) Å.

| S-EPMC2970119 | biostudies-literature

N,N'-Di-tert-butyl-N''-(2,6-difluoro-benzo-yl)phospho-ric triamide.

Project description:In the title compound, C(15)H(24)F(2)N(3)O(2)P, the phosphoryl and carbonyl groups adopt anti positions relative to each other. The P atom is in a tetra-hedral coordination environment and the environment of each N atom is essentially planar. In the crystal, adjacent mol-ecules are linked via N-H⋯O=P and N-H⋯O=C hydrogen bonds into an extended chain parallel to the a axis. The crystal studied was a non-merohedral twin with a minor twin component of 36.4 (1)%.

| S-EPMC3011709 | biostudies-literature

2,6-Di-tert-butyl-4-[(N-methyl-anilino)meth-yl]phenol.

Project description:The title compound, C(22)H(31)NO, has been synthesized from 4-bromo-methyl-2,6-di-tert-butyl-phenol and N-methyl-aniline. There are two independent mol-ecules in the asymmetric unit. The aniline ring in each of the independent mol-ecules was found to be disordered, with site occupation factors 0.621 (10)/0.379 (10) and 0.605 (10)/0.395 (10).

| S-EPMC2960411 | biostudies-literature

tert-Butyl N-benzyl-N-(4-methyl-2-pyrid-yl)carbamate.

Project description:In the crystal structure of the title compound, C(18)H(22)N(2)O(2), the pyridine ring makes dihedral angles of 83.71 (6) and 9.2 (1)° with the phenyl ring and the carbamate plane, respectively. The phenyl ring and the carbamate plane are nearly perpendicular to one another, with a dihedral angle of 87.17 (7)°.

| S-EPMC2959588 | 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