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Bis(2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-ium) bis-(4-meth-oxy-phen-yl)di-phos-phon-ate.

ABSTRACT: The asymmetric unit of the title salt, 2C17H21N2O2S(+)·C14H14O7P2 (2-), contains half of a centrosymmetric bis-(4-meth-oxy-phen-yl)di-phospho-nate anion and one 2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyri-din-5-ium cation. In the anion, the O atoms of the di-phospho-nate 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 tetra-hydro-pyridinium 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.

SUBMITTER: Akkurt M

PROVIDER: S-EPMC3998403 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature

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Bis(2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-ium) bis-(4-meth-oxy-phen-yl)di-phos-phon-ate.

Akkurt Mehmet M Mague Joel T JT Mohamed Shaaban K SK Younes Sabry H H SH Albayati Mustafa R MR

Acta crystallographica. Section E, Structure reports online 20140222 Pt 3

The asymmetric unit of the title salt, 2C17H21N2O2S(+)·C14H14O7P2 (2-), contains half of a centrosymmetric bis-(4-meth-oxy-phen-yl)di-phospho-nate anion and one 2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyri-din-5-ium cation. In the anion, the O atoms of the di-phospho-nate 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 tetr ...[more]

PMID: 24765038

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Project description:The dirhodium complex, [Rh(2)(C(18)H(15)P)(4)(CO)(2)]·2(CH(3))(2)CO, has crystallographic twofold symmetry and the Rh-Rh distance is 2.6266?(8)?Å. The four atoms proximate to each Rh atom [Rh-P = 2.3222?(7) and 2.3283?(8)?Å, and Rh-C = 1.961?(3) and 2.045?(3)?Å] form a distorted tetra-hedron with large deviations from the putative tetra-hedral angles [r.m.s. deviation = 23?(1)°]. The six angles more closely approximate those of a trigonal bipyramid [r.m.s. deviation = 14?(1)°] with one missing equatorial ligand. The two bridging carbonyl ligands are much more linearly coordinated to one Rh [Rh-C O = 151.0?(2)°] than to the other [127.0?(2)°], and the two Rh(2)CO planes form a dihedral angle of 45.43?(5)°. The two acetone solvent mol-ecules are disordered, and their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE routine in PLATON [Spek (2009 ?). Acta Cryst.D65, 148-155].

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