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Crystal structure, DFT and MEP study of (E)-2-[(2-hy-droxy-5-meth-oxy-benzyl-idene)amino]-benzo-nitrile.

ABSTRACT: The asymmetric unit of the title compound, C15H12N2O2, contains two crystallographically independent mol-ecules in which the dihedral angles between the benzene rings in each are 13.26?(5) and 7.87?(5)°. An intra-molecular O-H?N hydrogen bonds results in the formation of an S(6) ring motif. In the crystal, mol-ecules are linked by weak C-H?O and C-H?N hydrogen bonds, forming layers parallel to (011). In addition, ?-? stacking inter-actions with centroid-centroid distances in the range 3.693?(2)-3.931?(2)?Å complete the three-dimensional network.

SUBMITTER: Faizi MSH 

PROVIDER: S-EPMC6659330 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature

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Crystal structure, DFT and MEP study of (<i>E</i>)-2-[(2-hy-droxy-5-meth-oxy-benzyl-idene)amino]-benzo-nitrile.

Faizi Md Serajul Haque MSH   Dege Necmi N   Çiçek Ceren C   Agar Erbil E   Fritsky Igor O IO  

Acta crystallographica. Section E, Crystallographic communications 20190614 Pt 7

The asymmetric unit of the title compound, C<sub>15</sub>H<sub>12</sub>N<sub>2</sub>O<sub>2</sub>, contains two crystallographically independent mol-ecules in which the dihedral angles between the benzene rings in each are 13.26 (5) and 7.87 (5)°. An intra-molecular O-H⋯N hydrogen bonds results in the formation of an <i>S</i>(6) ring motif. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯N hydrogen bonds, forming layers parallel to (011). In addition, π-π stacking inter-actions with  ...[more]

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