Abstract
The asymmetric unit of the title salt, 2C17H21N2O2S+·C14H14O7P2 2−, contains half of a centrosymmetric bis(4-methoxyphenyl)diphosphonate anion and one 2-amino-5-benzyl-3-ethoxycarbonyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium cation. In the anion, the O atoms of the diphosphonate group are disordered over two positions with equal occupancies. In the cation, the ethyl group is disordered over two orientations with a refined occupancy ratio of 0.753 (5):0.247 (5), and the tetrahydropyridinium ring adopts a distorted half-chair conformation. In the crystal, the ions are linked by C—H⋯O, N—H⋯O and C—H⋯S hydrogen bonds into a three-dimensional network.
Highlights
The asymmetric unit of the title salt, 2C17H21N2O2S+ÁC14H14O7P22À, contains half of a centrosymmetric bis(4methoxyphenyl)diphosphonate anion and one 2-amino-5benzyl-3-ethoxycarbonyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium cation
The O atoms of the diphosphonate group are disordered over two positions with equal occupancies
The ethyl group is disordered over two orientations with a refined occupancy ratio of 0.753 (5):0.247 (5), and the tetrahydropyridinium ring adopts a distorted half-chair conformation
Summary
Key indicators: single-crystal X-ray study; T = 150 K; mean (C–C) = 0.003 A; disorder in main residue; R factor = 0.049; wR factor = 0.132; data-to-parameter ratio = 18.8. The asymmetric unit of the title salt, 2C17H21N2O2S+ÁC14H14O7P22À, contains half of a centrosymmetric bis(4methoxyphenyl)diphosphonate anion and one 2-amino-5benzyl-3-ethoxycarbonyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium cation. The O atoms of the diphosphonate group are disordered over two positions with equal occupancies. The ethyl group is disordered over two orientations with a refined occupancy ratio of 0.753 (5):0.247 (5), and the tetrahydropyridinium ring adopts a distorted half-chair conformation. The ions are linked by C—HÁ Á ÁO, N—HÁ Á ÁO and C—HÁ Á ÁS hydrogen bonds into a three-dimensional network
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