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Crystal structure of 3-(2,2-di-bromo-acet-yl)-4-hy-droxy-2H-chromen-2-one.

Brahmia A, Ghouili A, Ben Hassen R - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The title compound, C11H6Br2O4, is a new coumarin derivative obtained from the reaction of 3-acetyl-4-hy-droxy-2H-chromen-2-one with bromine in acetic acid.The hy-droxyl group in involved in an intra-molecular O-H⋯O hydrogen bond.In the crystal, π-π inter-actions between the rings of the bicycle [inter-centroid distances = 3.498 (2) and 3.539 (2) Å] pack mol-ecules into stacks along the b axis, and weak inter-molecular C-H⋯O hydrogen bonds further link these stacks into layers parallel to the ab plane.

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Affiliation: Unité de Chimie des Matériaux et de l'Environnement UR11ES25, ISSBAT, Université de Tunis-El Manar, 9, Avenue Dr. Zoheir SAFI, 1006 Tunis, Tunisia.

ABSTRACT
The title compound, C11H6Br2O4, is a new coumarin derivative obtained from the reaction of 3-acetyl-4-hy-droxy-2H-chromen-2-one with bromine in acetic acid. The hy-droxyl group in involved in an intra-molecular O-H⋯O hydrogen bond. In the crystal, π-π inter-actions between the rings of the bicycle [inter-centroid distances = 3.498 (2) and 3.539 (2) Å] pack mol-ecules into stacks along the b axis, and weak inter-molecular C-H⋯O hydrogen bonds further link these stacks into layers parallel to the ab plane.

No MeSH data available.


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A portion of the crystal packing showing one stack of mol­ecules parallel to the b axis.
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fig2: A portion of the crystal packing showing one stack of mol­ecules parallel to the b axis.

Mentions: In the crystal structure of (I), the mol­ecules are assembled in a head-to-tail overlapping manner as a result of the π–π inter­actions between the benzene and lactone rings of neighbouring mol­ecules (Table 2 ▸) into stacks along the b-axis direction (Fig. 2 ▸). The observed stacking arrangement can be considered as a balance between van der Waals dispersion and repulsion inter­actions, and electrostatic inter­actions between two rings of opposed polarity – the benzene ring (high electron density) and the lactone ring (low electron density) (Hunter & Sanders, 1990 ▸). Weak inter­molecular C—H⋯O hydrogen bonds (Table 2 ▸) further link these stacks into layers parallel to the ab plane (Fig. 3 ▸).


Crystal structure of 3-(2,2-di-bromo-acet-yl)-4-hy-droxy-2H-chromen-2-one.

Brahmia A, Ghouili A, Ben Hassen R - Acta Crystallogr E Crystallogr Commun (2015)

A portion of the crystal packing showing one stack of mol­ecules parallel to the b axis.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384588&req=5

fig2: A portion of the crystal packing showing one stack of mol­ecules parallel to the b axis.
Mentions: In the crystal structure of (I), the mol­ecules are assembled in a head-to-tail overlapping manner as a result of the π–π inter­actions between the benzene and lactone rings of neighbouring mol­ecules (Table 2 ▸) into stacks along the b-axis direction (Fig. 2 ▸). The observed stacking arrangement can be considered as a balance between van der Waals dispersion and repulsion inter­actions, and electrostatic inter­actions between two rings of opposed polarity – the benzene ring (high electron density) and the lactone ring (low electron density) (Hunter & Sanders, 1990 ▸). Weak inter­molecular C—H⋯O hydrogen bonds (Table 2 ▸) further link these stacks into layers parallel to the ab plane (Fig. 3 ▸).

Bottom Line: The title compound, C11H6Br2O4, is a new coumarin derivative obtained from the reaction of 3-acetyl-4-hy-droxy-2H-chromen-2-one with bromine in acetic acid.The hy-droxyl group in involved in an intra-molecular O-H⋯O hydrogen bond.In the crystal, π-π inter-actions between the rings of the bicycle [inter-centroid distances = 3.498 (2) and 3.539 (2) Å] pack mol-ecules into stacks along the b axis, and weak inter-molecular C-H⋯O hydrogen bonds further link these stacks into layers parallel to the ab plane.

View Article: PubMed Central - HTML - PubMed

Affiliation: Unité de Chimie des Matériaux et de l'Environnement UR11ES25, ISSBAT, Université de Tunis-El Manar, 9, Avenue Dr. Zoheir SAFI, 1006 Tunis, Tunisia.

ABSTRACT
The title compound, C11H6Br2O4, is a new coumarin derivative obtained from the reaction of 3-acetyl-4-hy-droxy-2H-chromen-2-one with bromine in acetic acid. The hy-droxyl group in involved in an intra-molecular O-H⋯O hydrogen bond. In the crystal, π-π inter-actions between the rings of the bicycle [inter-centroid distances = 3.498 (2) and 3.539 (2) Å] pack mol-ecules into stacks along the b axis, and weak inter-molecular C-H⋯O hydrogen bonds further link these stacks into layers parallel to the ab plane.

No MeSH data available.


Related in: MedlinePlus