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Synthesis, crystal structure and Hirshfeld surface analysis of diethyl 2,6-dimethyl-4-(thio-phen-3-yl)-1,4-di-hydro-pyridine-3,5-di-carboxyl-ate.

ABSTRACT: In the title compound, C17H21NO4S, the 1,4-di-hydro-pyridine ring has an envelope conformation with the Csp 3 atom at the flap. The thio-phene ring is nearly perpendicular to the best plane through the 1,4-di-hydro-pyridine ring, the dihedral angle being 82.19 (13)°. In the crystal, chains running along the b-axis direction are formed through N-H⋯O inter-actions between the 1,4-di-hydro-pyridine N atom and one of the O atoms of the ester groups. Neighbouring chains are linked by C-H⋯O and C-H⋯π inter-actions. A Hirshfeld surface analysis shows that the most prominent contributuion to the surface contacts are H⋯H contacts (55.1%).

SUBMITTER: Vu Quoc T 

PROVIDER: S-EPMC6895956 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature

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Synthesis, crystal structure and Hirshfeld surface analysis of diethyl 2,6-dimethyl-4-(thio-phen-3-yl)-1,4-di-hydro-pyridine-3,5-di-carboxyl-ate.

Vu Quoc Trung T   Tran Thi Thuy Duong D   Phung Ngoc Thanh T   Vu Quoc Manh M   Nguyen Hien H   Duong Khanh Linh L   Tu Quang Anh A   Van Meervelt Luc L  

Acta crystallographica. Section E, Crystallographic communications 20191115 Pt 12

In the title compound, C<sub>17</sub>H<sub>21</sub>NO<sub>4</sub>S, the 1,4-di-hydro-pyridine ring has an envelope conformation with the C<i>sp</i> <sup>3</sup> atom at the flap. The thio-phene ring is nearly perpendicular to the best plane through the 1,4-di-hydro-pyridine ring, the dihedral angle being 82.19 (13)°. In the crystal, chains running along the <i>b</i>-axis direction are formed through N-H⋯O inter-actions between the 1,4-di-hydro-pyridine N atom and one of the O atoms of the ester  ...[more]

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