Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

2,4-Bis(alpha,alpha-dimethylbenzyl)phenol

Bryan1

  • 1Chemical and Analytical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6119, USA. bryanjc@ornl.gov.

Acta Crystallographica. Section C, Crystal Structure Communications
|August 16, 2000
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Experimental Charge Densities of Semiconducting Cage Structures Containing Alkaline Earth Guest Atoms Work at the X10c beamline at NSLS was supported by the Division of Materials Sciences of the US Department of Energy (DE-AC02-98CH10886). B.B.I. and A.E.C.P. gratefully acknowledge support from the Danish and Swedish Research Councils (SNF, TFR, STINT). This work was partially supported by the Office of Naval Research (G.D.S., J.D.B., S.L., A.E.C.P.), and it made use of MRL Central Facilities supported by the National Science Foundation under Award No. DMR96-32716. Dr. R. L. Paul of NIST is thanked for the Cold Neutron Prompt Gamma Ray Activation Analysis.

Angewandte Chemie (International ed. in English)·2000
Same author

Benzo-cis-cyclohexano-14-crown-4 and its lithium thiocyanate complex

Acta crystallographica. Section C, Crystal structure communications·2000
Same author

Y2K.3. Hippocrates redux

Journal of the South Carolina Medical Association (1975)·2000
Same author

N-ethylazatribenzo-21-crown-7

Acta crystallographica. Section C, Crystal structure communications·2000
Same author

Multiple-input microcantilever sensors

Ultramicroscopy·2000
Same author

Dietary Exposure to Mercury in Nestling Wood Storks (Mycteria americana) in Georgia

Archives of environmental contamination and toxicology·1998
Same journal

Intermolecular C-H···O, Cl···Cl and π-π interactions in the 2-dichloromethyl derivative of vitamin K3.

Acta crystallographica. Section C, Crystal structure communications·2013
Same journal

Isolation, pharmacological activity and structure determination of physalin B and 5β,6β-epoxyphysalin B isolated from Congolese Physalis angulata L.

Acta crystallographica. Section C, Crystal structure communications·2013
Same journal

Transannular S···N interactions in 10-ethynyl-10H-phenothiazine 5-oxide and 5,5-dioxide.

Acta crystallographica. Section C, Crystal structure communications·2013
Same journal

Two polymorphs of 2-ethyl-3-hydroxy-6-methylpyridinium hydrogen N-acetyl-L-glutamate from powder diffraction data.

Acta crystallographica. Section C, Crystal structure communications·2013
Same journal

Three-dimensional hydrogen-bonded assembly in 2,2'-disulfanylidene-5,5'-biimidazolidinylidene-4,4'-dione-dimethylformamide-water (3/2/4).

Acta crystallographica. Section C, Crystal structure communications·2013
Same journal

Head-to-tail square-shaped cyclic hydrogen bonds leading to dimeric aggregates: 1,8-dibenzoyl-2,7-dihydroxynaphthalene and a comparison with its analogous benzoylnaphthalene.

Acta crystallographica. Section C, Crystal structure communications·2013
See all related articles

The crystal structure of 2,4-bis(1-methyl-1-phenylethyl)phenol reveals a significant deviation from predicted angles. This difference in torsion angle may be due to intermolecular and intramolecular bonding interactions.

Area of Science:

  • Crystallography
  • Organic Chemistry
  • Molecular Modeling

Background:

  • The compound 2,4-bis(1-methyl-1-phenylethyl)phenol is a sterically hindered phenol derivative.
  • Predictive molecular mechanics calculations are often used to estimate molecular conformations.

Purpose of the Study:

  • To determine the precise crystal structure of 2,4-bis(1-methyl-1-phenylethyl)phenol.
  • To investigate the factors influencing the observed molecular conformation.

Main Methods:

  • Single-crystal X-ray diffraction was employed to elucidate the molecular structure.
  • Comparison of experimental data with results from molecular mechanics calculations.

Main Results:

  • The crystal structure analysis revealed a torsion angle of 129.95 degrees for the C-C bond connecting the benzyl carbon to the phenol ring.

Related Experiment Videos

  • This experimental value significantly deviates from the approximately 50 degrees predicted by molecular mechanics calculations.

    • Conclusions:

    • The discrepancy between experimental and calculated torsion angles suggests the influence of non-covalent interactions.
    • Observed intermolecular interactions (O-H···O, edge-face π-π stacking) and intramolecular O-H···π bonding likely stabilize the observed conformation.