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Crystal structure of 3,6-bis-(pyridin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine.

ABSTRACT: The structure of the title compound, C12H10N6, at 100?K has monoclinic (P21/n) symmetry. Crystals were obtained as a yellow solid by reduction of 3,6-bis-(pyridin-2-yl)-1,2,4,5-tetra-zine. The structure displays inter-molecular hydrogen bonding of the N-H?N type, ordering mol-ecules into infinite ribbons extending along the [100] direction.

SUBMITTER: Wzgarda-Raj K

PROVIDER: S-EPMC6323887 | biostudies-other | 2019 Jan

REPOSITORIES: biostudies-other

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Crystal structure of 3,6-bis-(pyridin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine.

Wzgarda-Raj Kinga K Rybarczyk-Pirek Agnieszka J AJ Wojtulewski Sławomir S Palusiak Marcin M

Acta crystallographica. Section E, Crystallographic communications 20190101 Pt 1

The structure of the title compound, C12H10N6, at 100 K has monoclinic (P21/n) symmetry. Crystals were obtained as a yellow solid by reduction of 3,6-bis-(pyridin-2-yl)-1,2,4,5-tetra-zine. The structure displays inter-molecular hydrogen bonding of the N-H⋯N type, ordering mol-ecules into infinite ribbons extending along the [100] direction. ...[more]

PMID: 30713740

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Crystal structure and Hirshfeld surface analysis of 3,6-bis-(pyrimidin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine dihydrate.

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Project description:The asymmetric unit of the title compound, C(8)H(14)N(6)O(2), contains two independent mol-ecules. In one mol-ecule, the amide-substituted N atoms of the tetra-zine ring deviate from the plane [maximum deviation = 0.028?(1)?Å] through the four other atoms in the ring by 0.350?(2) and 0.344?(2)?Å, forming a boat conformation, and the mean planes of the two carboxamide groups form dihedral angles of 10.46?(13) and 20.41?(12)° with the four approximtely planar atoms in the tetra-zine ring. In the other mol-ecule, the amide-substituted N atoms of the tetra-zine ring deviate from the plane [maximum deviation = 0.033?(1)?Å] through the four other atoms in the ring by 0.324?(2) and 0.307?(2)?Å, forming a boat conformation, and the mean planes of the two carboxamide groups form dihedral angles of 14.66?(11) and 17.08?(10)° with the four approximately planar atoms of the tetra-zine ring. In the crystal, N-H?O hydrogen bonds connect mol-ecules to form a two-dimensional network parallel to (1-1-1). Intra-molecular N-H?N hydrogen bonds are observed.

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