Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diphenyl-methyl benzoate.

ABSTRACT: In the title mol-ecule, C20H16O2, the dihedral angle between the phenyl rings of the diphenyl-methyl group is 68.3?(2)°. The benzoate group is essentially planar, with a maximum deviation of 0.017?(2)?Å for the carbonyl O atom, and the two phenyl rings are twisted by 27.5?(4) and 85.6?(9)° from this plane. In the crystal, weak C-H?O hydrogen bonds link mol-ecules along [100].

SUBMITTER: Kaur M

PROVIDER: S-EPMC3588375 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diphenyl-methyl benzoate.

Kaur Manpreet M Jasinski Jerry P JP Keeley Amanda C AC Yathirajan H S HS Siddegowda M S MS

Acta crystallographica. Section E, Structure reports online 20121212 Pt 1

In the title mol-ecule, C20H16O2, the dihedral angle between the phenyl rings of the diphenyl-methyl group is 68.3 (2)°. The benzoate group is essentially planar, with a maximum deviation of 0.017 (2) Å for the carbonyl O atom, and the two phenyl rings are twisted by 27.5 (4) and 85.6 (9)° from this plane. In the crystal, weak C-H⋯O hydrogen bonds link mol-ecules along [100]. ...[more]

PMID: 23476463

Similar Datasets

[(4E)-1-Methyl-2,6-diphenyl-3-(propan-2-yl)piperidin-4-yl-idene]amino 3-methyl-benzoate.

Project description:In the title compound, C29H32N2O2, the piperidine ring exists in a chair conformation (the bond-angle sum at the sp (2)-hybridized C atom is 359.79°). The phenyl rings and the methyl group substituted on the heterocyclic ring are in equatorial orientations. In the crystal, pairs of C-H?? inter-actions result in the formation of inversion dimers.

| S-EPMC3793771 | biostudies-literature

Triphenyl-methyl benzoate.

Project description:The title compound, C(26)H(20)O(2), has long been known, but was not structurally characterized until now. It adopts the Z conformation and the atoms comprising the ester linkage are essentially coplanar (r.m.s. deviation of 0.0234?Å). The acyl C-O bond length of 1.470?(2)?Å falls within the normal range seen for esters of tertiary alcohols and is below the value of 1.496?Å found in tri-tert-butyl-methyl 4-nitro-benzoate.

| S-EPMC2977206 | biostudies-literature

2-Methyl-phenyl 4-methyl-benzoate.

Project description:The conformation of the C=O bond in the title compound 2MP4MBA, C(15)H(14)O(2), is anti to the ortho-methyl group in the phen-oxy ring. The bond parameters in 2MP4MBA are similar to those in 3-methyl-phenyl 4-methyl-benzoate (3MP4MBA), 4-methyl-phenyl 4-methyl-benzoate (4MP4MBA) and other aryl benzoates. The dihedral angle between the two aromatic rings in 2MP4MBA is 73.04?(8)°.

| S-EPMC2962198 | biostudies-literature

Methyl 4-amino-3-methyl-benzoate.

Project description:In the mol-ecule of the title compound, C(9)H(11)NO(2), the methyl C and amino N atoms bonded to the benzene ring lie in the ring plane. Intra-molecular C-H?O hydrogen bonding results in the formation of a five-membered planar ring, which is oriented at a dihedral angle of 2.73?(3)° with respect to the benzene ring, so they are nearly coplanar. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains elongated along the c axis and stacked along the b axis.

| S-EPMC2961297 | biostudies-literature

Methyl 3,5-dibromo-4-methyl-benzoate.

Project description:In the title compound, C(9)H(8)Br(2)O(2), the mol-ecule is essentially planar with an r.m.s. deviation of 0.0652?Å from the mean plane through all non-H atoms and a dihedral angle of 7.1?(2)° between the benzene ring plane and the carboxyl-ate substituent. In the crystal structure, weak C-H?Br hydrogen bonds and weak inter-molecular O?Br contacts [3.095?(2)?Å], link adjacent mol-ecules into layers parallel to (102). Additional weak inter-molecular C-H?O hydrogen bond inter-actions stack the layers above and below the mol-ecular plane and down the a axis.

| S-EPMC2983755 | biostudies-literature

Methyl 2-methyl-3,5-dinitro-benzoate.

Project description:In the title compound, C(9)H(8)N(2)O(6), the methyl ester group is almost planar (r.m.s. deviation = 0.002 Å) and is oriented at a dihedral angle of 24.27 (16)° with respect to the benzene ring. The nitro groups make dihedral angles of 4.2 (5)° and 60.21 (11)° with the benzene ring. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, resulting in zigzag chains.

| S-EPMC2979943 | biostudies-literature

Methyl 2,5-dichloro-benzoate.

Project description:In the mol-ecule of the title compound, C(8)H(6)Cl(2)O(2), the benzene ring is oriented with respect to the planar ester group at a dihedral angle of 39.22?(3)°.

| S-EPMC2959309 | biostudies-literature

Phenyl 4-methyl-benzoate.

Project description:The structure of the title compound, C(14)H(12)O(2), resembles those of phenyl benzoate and 4-methyl-phenyl benzoate, with similar bond parameters. The two aromatic rings make a dihedral angle of 76.0?(1)°. The plane of the central -C(=O)-O- group is twisted by 9.4?(2)° out of the plane of the benzoyl ring, and by 83.3?(1)° out of the plane of the phenyl ring. The crystal structure exhibits weak parallel stacking of the benzoyl rings, with an inter-planar distance of 3.65?Å and an offset of 1.84?Å. The methyl group shows orientational disorder.

| S-EPMC2971075 | biostudies-literature

Methyl 4-methyl-sulfonyl-2-nitro-benzoate.

Project description:The title compound, C(9)H(9)NO(6)S, was prepared by the reaction of methanol and thionyl chloride with 4-methyl-sulfonyl-2-nitro-benzoic acid under mild conditions. The dihedral angle between the nitro group and benzene ring is 21.33?(19)° and that between the carboxyl-ate group and the benzene ring is 72.09?(17)°. The crystal structure is stabilized by weak inter-molecular bifurcated C-H?O inter-actions occurring in the (100) plane.

| S-EPMC3006783 | biostudies-literature

Diphenyl (methyl-amido)-phosphate.

Project description:The N-H bond in the title compound, C(13)H(14)NO(3)P, is syn-oriented relative to the P=O bond. The N atom deviates somewhat from planarity, the sum of the bond angles being 353.3°. The P atom has a distorted tetra-hedral coordination; its bond angles are in the range 93.96?(5)-116.83?(6)°. In the crystal, mol-ecules form centrosymmetric dimers through P=O?H-N hydrogen bonds.

| S-EPMC3470308 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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