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N-(6-Meth-oxy-pyridin-2-yl)-1-(pyridin-2-ylmeth-yl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis.

ABSTRACT: The title compound, C16H15N5O2, adopts the shape of the letter L with the dihedral angle between the outer pyridyl rings being 78.37?(5)°; the dihedral angles between the central pyrazolyl ring (r.m.s. deviation = 0.0023?Å) and the methyl-ene-bound pyridyl and methyoxypyridyl rings are 77.68?(5) and 7.84?(10)°, respectively. Intra-molecular amide-N-H?N(pyrazol-yl) and pyridyl-C-H?O(amide) inter-actions are evident and these preclude the participation of the amide-N-H and O atoms in inter-molecular inter-actions. The most notable feature of the mol-ecular packing is the formation of linear supra-molecular chains aligned along the b-axis direction mediated by weak carbonyl-C=O??(triazol-yl) inter-actions. An analysis of the calculated Hirshfeld surfaces point to the importance of H?H (46.4%), C?H (22.4%), O?H (11.9%) and N?H (11.1%) contacts in the crystal.

SUBMITTER: Ramani VC 

PROVIDER: S-EPMC6127692 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature

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<i>N</i>-(6-Meth-oxy-pyridin-2-yl)-1-(pyridin-2-ylmeth-yl)-1<i>H</i>-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis.

Ramani Vivek C VC   Shah Rina D RD   Jotani Mukesh M MM   Tiekink Edward R T ERT  

Acta crystallographica. Section E, Crystallographic communications 20180816 Pt 9

The title compound, C<sub>16</sub>H<sub>15</sub>N<sub>5</sub>O<sub>2</sub>, adopts the shape of the letter <i>L</i> with the dihedral angle between the outer pyridyl rings being 78.37 (5)°; the dihedral angles between the central pyrazolyl ring (r.m.s. deviation = 0.0023 Å) and the methyl-ene-bound pyridyl and methyoxypyridyl rings are 77.68 (5) and 7.84 (10)°, respectively. Intra-molecular amide-N-H⋯N(pyrazol-yl) and pyridyl-C-H⋯O(amide) inter-actions are evident and these preclude the particip  ...[more]

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