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Crystal structure and Hirshfeld surface analysis of 1-(4-bromo ­ phen ­ yl)-2-{[5-(pyridin-3-yl)-1,3,4-oxa ­ diazol-2-yl]sulfan ­ yl}ethan-1-one

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ABSTRACT

In the title compound, C15H10BrN3O2S, the dihedral angles between the 1,3,4-oxa­diazole ring and the 3-pyridinyl and bromo­benzene rings are 12.17 (15) and 18.74 (15)°, respectively. In the crystal, the mol­ecules are linked into [100] chains by way of C—H⋯O, C—H⋯N, C—H⋯S hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are H⋯H (19.5%), N⋯H (17.3%), C⋯H (15.5%), Br⋯H (11.7%), and O⋯H (11.0%) inter­actions.

No MeSH data available.


The mol­ecular structure of (I) with displacement ellipsoids drawn at the 30% probability level.
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fig1: The mol­ecular structure of (I) with displacement ellipsoids drawn at the 30% probability level.

Mentions: The structure of (I) (Fig. 1 ▸) is composed of three near-planar aromatic rings [bromo­phenyl (A), 3-pyridinyl (B) and 1,3,4-oxa­diazol (C)]. The inter-ring dihedral angles are A/B = 6.93 (15), A/C = 18.74 (15) and B/C = 12.17 (15)°. The C7—C8—S2—C9 torsion angle of 172.56 (17)° indicates approximate coplanarity of these atoms. Otherwise, geometrical data for (I) are similar to those found in structurally related compounds (Xia et al., 2011 ▸; Xu et al., 2005 ▸).


Crystal structure and Hirshfeld surface analysis of 1-(4-bromo ­ phen ­ yl)-2-{[5-(pyridin-3-yl)-1,3,4-oxa ­ diazol-2-yl]sulfan ­ yl}ethan-1-one
The mol­ecular structure of (I) with displacement ellipsoids drawn at the 30% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5382636&req=5

fig1: The mol­ecular structure of (I) with displacement ellipsoids drawn at the 30% probability level.
Mentions: The structure of (I) (Fig. 1 ▸) is composed of three near-planar aromatic rings [bromo­phenyl (A), 3-pyridinyl (B) and 1,3,4-oxa­diazol (C)]. The inter-ring dihedral angles are A/B = 6.93 (15), A/C = 18.74 (15) and B/C = 12.17 (15)°. The C7—C8—S2—C9 torsion angle of 172.56 (17)° indicates approximate coplanarity of these atoms. Otherwise, geometrical data for (I) are similar to those found in structurally related compounds (Xia et al., 2011 ▸; Xu et al., 2005 ▸).

View Article: PubMed Central - HTML - PubMed

ABSTRACT

In the title compound, C15H10BrN3O2S, the dihedral angles between the 1,3,4-oxa­diazole ring and the 3-pyridinyl and bromo­benzene rings are 12.17 (15) and 18.74 (15)°, respectively. In the crystal, the mol­ecules are linked into [100] chains by way of C—H⋯O, C—H⋯N, C—H⋯S hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are H⋯H (19.5%), N⋯H (17.3%), C⋯H (15.5%), Br⋯H (11.7%), and O⋯H (11.0%) inter­actions.

No MeSH data available.