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Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfan-yl]-N-(2-meth-oxy-phen-yl)acetamide.

ABSTRACT: In the title compound, C16H14N2O3S, the 1,3-benzoxazole ring system is essentially planar (r.m.s deviation = 0.004?Å) and makes a dihedral angle of 66.16?(17)° with the benzene ring of the meth-oxy-phenyl group. Two intra-molecular N-H?O and N-H?N hydrogen bonds occur, forming S(5) and S(7) ring motifs, respectively. In the crystal, pairs of C-H?O hydrogen bonds link the mol-ecules into inversion dimers with R 2 2(14) ring motifs, stacked along the b-axis direction. The inversion dimers are linked by C-H?? and ?-?-stacking inter-actions [centroid-to-centroid distances = 3.631?(2) and 3.631?(2)?Å], forming a three-dimensional network. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from H?H (39.3%), C?H/H?C (18.0%), O?H/H?O (15.6) and S?H/H?S (10.2%) inter-actions.

SUBMITTER: Aydin A 

PROVIDER: S-EPMC6775743 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfan-yl]-<i>N</i>-(2-meth-oxy-phen-yl)acetamide.

Aydin Abdullah A   Celikesir Sevim Turktekin ST   Akkurt Mehmet M   Saylam Merve M   Pabuccuoglu Varol V  

Acta crystallographica. Section E, Crystallographic communications 20190927 Pt 10

In the title compound, C<sub>16</sub>H<sub>14</sub>N<sub>2</sub>O<sub>3</sub>S, the 1,3-benzoxazole ring system is essentially planar (r.m.s deviation = 0.004 Å) and makes a dihedral angle of 66.16 (17)° with the benzene ring of the meth-oxy-phenyl group. Two intra-molecular N-H⋯O and N-H⋯N hydrogen bonds occur, forming <i>S</i>(5) and <i>S</i>(7) ring motifs, respectively. In the crystal, pairs of C-H⋯O hydrogen bonds link the mol-ecules into inversion dimers with <i>R</i> <sup>2</sup> <sub>2</  ...[more]

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