Crystal structures and Hirshfeld surface analyses of 6,8-dimeth-oxy-3-methyl-1H -isochromen-1-one and 5-bromo-6,8-dimeth-oxy-3-methyl-1H -isochromen-1-one chloro-form monosolvate

Acta Crystallographica. Section E, Crystallographic Communications
Mustapha TiouabiHelen Stoeckli-Evans

Abstract

In the mol-ecule of 6,8-dimeth-oxy-3-methyl-1H-isochromen-1-one, C12H12O4, (I), the two meth-oxy groups are directed anti with respect to each other. In the mol-ecule of the brom-inated derivative, 5-bromo-6,8-dimeth-oxy-3-methyl-1H-isochromen-1-one, that crystallized as a chloro-form monosolvate, C12H11BrO4·CHCl3, (II·CHCl3 ), the meth-oxy groups are directed syn to each other. In the crystal of I, mol-ecules are linked by bifurcated C-H⋯O hydrogen bonds, forming chains along the c-axis direction. The chains are linked by C-H⋯π inter-actions, forming a supra-molecular framework. In the crystal of II·CHCl3 , mol-ecules are linked by C-H⋯O hydrogen bonds forming 21 helices parallel to the b-axis direction. The chloro-form solvate mol-ecules are linked to the helices by C-H⋯O(carbon-yl) hydrogen bonds. The helices stack up the c-axis direction and are linked by offset π-π inter-actions [inter-centroid distance = 3.517 (3) Å], forming layers parallel to the (100) plane. Compound II·CHCl3 was refined as a two-component twin. Two chlorine atoms of the chloro-form solvate are disordered over two positions and were refined with a fixed occupancy ratio of 0.5:0.5.

References

Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Jan 26, 2008·Chemical Communications : Chem Comm·Joshua J McKinnonMark A Spackman
Jan 1, 2009·Acta Crystallographica. Section E, Structure Reports Online·Chang-Lun ShaoChang-Yun Wang
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Mar 15, 2019·Acta Crystallographica. Section E, Crystallographic Communications·Sang Loon TanEdward R T Tiekink
Jan 11, 2020·Acta Crystallographica. Section E, Crystallographic Communications·Anthony L Spek
Feb 13, 2020·Journal of Applied Crystallography·Clare F MacraePeter A Wood

❮ Previous
Next ❯

Methods Mentioned

BETA
NMR

Software Mentioned

CrystalExplorer17
GECYUK

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Acta Crystallographica. Section E, Crystallographic Communications
Vitomir VusakMestrovic Ernest
Acta Crystallographica. Section E, Structure Reports Online
Anuruddha RajapakseKent S Gates
© 2021 Meta ULC. All rights reserved