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Crystal structure of 2-bromo-benzoic acid at 120 K: a redetermination.

Kowalska K, Trzybiński D, Sikorski A - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: Neighbouring dimers are linked by weak C-H⋯O hydrogen bonds, forming tapes propagating in [1-10].Adjacent tapes inter-act by slipped parallel π-π inter-actions [inter-centroid distance = 3.991 (2), inter-planar distance = 3.509 (2) Å, slippage = 1.900 Å] to form columns approximately along the b-axis direction.Neighbouring columns inter-act dispersively, forming a three-dimensional framework structure.

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Affiliation: Faculty of Chemistry, University of Gdańsk, W. Stwosza 63, 80-308 Gdańsk, Poland.

ABSTRACT
The crystal structure of the title compound, C7H5BrO2, was originally studied using photographic data at room temperature with Cu Kα radiation [Ferguson & Sim (1962 ▶). Acta Cryst. 15, 346-350]. The present study was undertaken at 120 K with a CCD diffractometer using Cu Kα radiation, and resulted in improved geometrical parameters. In the mol-ecule, the carb-oxy group is inclined to the benzene ring by 18.7 (2)° and there is a close intra-molecular Br⋯O contact of 3.009 (3) Å. In the crystal, mol-ecules are linked by pairs of O-H⋯O hydrogen bonds, forming inversion dimers with the classical R 2 (2)(8) ring motif for carb-oxy-lic acids. Neighbouring dimers are linked by weak C-H⋯O hydrogen bonds, forming tapes propagating in [1-10]. Adjacent tapes inter-act by slipped parallel π-π inter-actions [inter-centroid distance = 3.991 (2), inter-planar distance = 3.509 (2) Å, slippage = 1.900 Å] to form columns approximately along the b-axis direction. Neighbouring columns inter-act dispersively, forming a three-dimensional framework structure.

No MeSH data available.


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A view along the b axis of the crystal packing of the title compound. The π–π interactions are represented by dashed lines [symmetry code: (iv) x, y+1, z].
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Fap3: A view along the b axis of the crystal packing of the title compound. The π–π interactions are represented by dashed lines [symmetry code: (iv) x, y+1, z].


Crystal structure of 2-bromo-benzoic acid at 120 K: a redetermination.

Kowalska K, Trzybiński D, Sikorski A - Acta Crystallogr Sect E Struct Rep Online (2014)

A view along the b axis of the crystal packing of the title compound. The π–π interactions are represented by dashed lines [symmetry code: (iv) x, y+1, z].
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257184&req=5

Fap3: A view along the b axis of the crystal packing of the title compound. The π–π interactions are represented by dashed lines [symmetry code: (iv) x, y+1, z].
Bottom Line: Neighbouring dimers are linked by weak C-H⋯O hydrogen bonds, forming tapes propagating in [1-10].Adjacent tapes inter-act by slipped parallel π-π inter-actions [inter-centroid distance = 3.991 (2), inter-planar distance = 3.509 (2) Å, slippage = 1.900 Å] to form columns approximately along the b-axis direction.Neighbouring columns inter-act dispersively, forming a three-dimensional framework structure.

View Article: PubMed Central - HTML - PubMed

Affiliation: Faculty of Chemistry, University of Gdańsk, W. Stwosza 63, 80-308 Gdańsk, Poland.

ABSTRACT
The crystal structure of the title compound, C7H5BrO2, was originally studied using photographic data at room temperature with Cu Kα radiation [Ferguson & Sim (1962 ▶). Acta Cryst. 15, 346-350]. The present study was undertaken at 120 K with a CCD diffractometer using Cu Kα radiation, and resulted in improved geometrical parameters. In the mol-ecule, the carb-oxy group is inclined to the benzene ring by 18.7 (2)° and there is a close intra-molecular Br⋯O contact of 3.009 (3) Å. In the crystal, mol-ecules are linked by pairs of O-H⋯O hydrogen bonds, forming inversion dimers with the classical R 2 (2)(8) ring motif for carb-oxy-lic acids. Neighbouring dimers are linked by weak C-H⋯O hydrogen bonds, forming tapes propagating in [1-10]. Adjacent tapes inter-act by slipped parallel π-π inter-actions [inter-centroid distance = 3.991 (2), inter-planar distance = 3.509 (2) Å, slippage = 1.900 Å] to form columns approximately along the b-axis direction. Neighbouring columns inter-act dispersively, forming a three-dimensional framework structure.

No MeSH data available.


Related in: MedlinePlus