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Crystal structure of zwitterionic 3,3'-[1,1'-(butane-1,4-di-yl)bis-(1H-imidazol-3-ium-3,1-di-yl)]bis-(propane-1-sulfonate) dihydrate.

ABSTRACT: The crystal structure of the title compound, C16H26N4O6S2·2H2O, a water-soluble di-N-heterocyclic carbene ligand precursor was determined using a single crystal grown by the slow cooling of a hot N,N-di-methyl-formamide solution of the compound. The dihydrate crystallizes in the monoclinic space group P21/c, with half of the zwitterionic mol-ecule and one water mol-ecule of crystallization in the asymmetric unit. The remaining part of the mol-ecule is completed by inversion symmetry. In the mol-ecule, the imidazole ring planes are parallel with a plane-to-plane distance of 2.741?(2)?Å. The supra-molecular network is consolidated by hydrogen bonds of medium strength between the zwitterionic mol-ecules and the water mol-ecules of crystallization, as well as by ?-? stacking inter-actions between the imidazole rings of neighbouring mol-ecules and C-H?O hydrogen-bonding inter-actions.

SUBMITTER: Udvardy A 

PROVIDER: S-EPMC7405557 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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Crystal structure of zwitterionic 3,3'-[1,1'-(butane-1,4-di-yl)bis-(1<i>H</i>-imidazol-3-ium-3,1-di-yl)]bis-(propane-1-sulfonate) dihydrate.

Udvardy Antal A   De Sourav S   Gál Tamás Gyula TG   Papp Gábor G   Czégéni Csilla Enikő CE   Joó Ferenc F  

Acta crystallographica. Section E, Crystallographic communications 20200724 Pt 8

The crystal structure of the title compound, C<sub>16</sub>H<sub>26</sub>N<sub>4</sub>O<sub>6</sub>S<sub>2</sub>·2H<sub>2</sub>O, a water-soluble di-<i>N</i>-heterocyclic carbene ligand precursor was determined using a single crystal grown by the slow cooling of a hot <i>N</i>,<i>N</i>-di-methyl-formamide solution of the compound. The dihydrate crystallizes in the monoclinic space group <i>P</i>2<sub>1</sub>/<i>c</i>, with half of the zwitterionic mol-ecule and one water mol-ecule of crystalliza  ...[more]

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