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Crystal structure of (2-benzyl-oxy-pyrimidin-5-yl)boronic acid.

Durka K, Kliś T, Serwatowski J - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: In the crystal, adjacent mol-ecules are linked via pairs of O-H⋯O inter-actions, forming centrosymmetric dimers with an R 2 (2)(8) motif, which have recently been shown to be energetically very favorable (Durka et al., 2012 ▶, 2014 ▶).The hy-droxy groups in an anti conformation are engaged in lateral hydrogen-bonding inter-actions with N atoms from neighbouring mol-ecules, leading to the formation of chains along [001].O⋯B [3.136 (2) Å] and C(π)⋯B [3.393 (2) Å] stacking inter-actions in turn link parallel chains of centrosymmetric dimers into layers parallel to (010).

View Article: PubMed Central - HTML - PubMed

Affiliation: Physical Chemistry Department, Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw, Poland.

ABSTRACT
The boronic acid group in the title compound, C11H11BN2O3, adopts a syn-anti conformation and is almost coplanar with the aromatic rings , making a dihedralangle of 3.8 (2)°. In the crystal, adjacent mol-ecules are linked via pairs of O-H⋯O inter-actions, forming centrosymmetric dimers with an R 2 (2)(8) motif, which have recently been shown to be energetically very favorable (Durka et al., 2012 ▶, 2014 ▶). The hy-droxy groups in an anti conformation are engaged in lateral hydrogen-bonding inter-actions with N atoms from neighbouring mol-ecules, leading to the formation of chains along [001]. O⋯B [3.136 (2) Å] and C(π)⋯B [3.393 (2) Å] stacking inter-actions in turn link parallel chains of centrosymmetric dimers into layers parallel to (010).

No MeSH data available.


Related in: MedlinePlus

Labelling of atoms and estimation of their atomic thermal motion as Anisotropic Displacement Parameters (ADPs, 50% probability level) for 1.
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Fap1: Labelling of atoms and estimation of their atomic thermal motion as Anisotropic Displacement Parameters (ADPs, 50% probability level) for 1.


Crystal structure of (2-benzyl-oxy-pyrimidin-5-yl)boronic acid.

Durka K, Kliś T, Serwatowski J - Acta Crystallogr Sect E Struct Rep Online (2014)

Labelling of atoms and estimation of their atomic thermal motion as Anisotropic Displacement Parameters (ADPs, 50% probability level) for 1.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257459&req=5

Fap1: Labelling of atoms and estimation of their atomic thermal motion as Anisotropic Displacement Parameters (ADPs, 50% probability level) for 1.
Bottom Line: In the crystal, adjacent mol-ecules are linked via pairs of O-H⋯O inter-actions, forming centrosymmetric dimers with an R 2 (2)(8) motif, which have recently been shown to be energetically very favorable (Durka et al., 2012 ▶, 2014 ▶).The hy-droxy groups in an anti conformation are engaged in lateral hydrogen-bonding inter-actions with N atoms from neighbouring mol-ecules, leading to the formation of chains along [001].O⋯B [3.136 (2) Å] and C(π)⋯B [3.393 (2) Å] stacking inter-actions in turn link parallel chains of centrosymmetric dimers into layers parallel to (010).

View Article: PubMed Central - HTML - PubMed

Affiliation: Physical Chemistry Department, Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw, Poland.

ABSTRACT
The boronic acid group in the title compound, C11H11BN2O3, adopts a syn-anti conformation and is almost coplanar with the aromatic rings , making a dihedralangle of 3.8 (2)°. In the crystal, adjacent mol-ecules are linked via pairs of O-H⋯O inter-actions, forming centrosymmetric dimers with an R 2 (2)(8) motif, which have recently been shown to be energetically very favorable (Durka et al., 2012 ▶, 2014 ▶). The hy-droxy groups in an anti conformation are engaged in lateral hydrogen-bonding inter-actions with N atoms from neighbouring mol-ecules, leading to the formation of chains along [001]. O⋯B [3.136 (2) Å] and C(π)⋯B [3.393 (2) Å] stacking inter-actions in turn link parallel chains of centrosymmetric dimers into layers parallel to (010).

No MeSH data available.


Related in: MedlinePlus