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Crystal structure and Hirshfeld surface analysis of 2-(1H-indol-3-yl)ethanaminium acetate hemihydrate.

ABSTRACT: The title mol-ecular salt, C10H13N2 +·C2H3O2 -·0.5H2O, crystallized with four 2-(1H-indol-3-yl)ethanaminium cations (A, B, C and D) and four acetate anions in the asymmetric unit, together with two water mol-ecules of crystallization. Each cation is linked to an anion by a C-H?? inter-action. The alkyl-aminium side chains have folded conformations, with N-C-C-C torsion angles of -58.5?(3), 59.5?(3), -64.6?(3) and -56.0?(3)° for cations A, B, C and D, respectively. In the crystal, the cations and anions are liked by N-H?O and C-H?O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by the water mol-ecules via Owater-H?O and N-H?Owater hydrogen bonds, forming layers lying parallel to the bc plane. The overall inter-molecular inter-actions were investigated using Hirshfeld surfaces analysis.

SUBMITTER: Rajeswari B

PROVIDER: S-EPMC6509690 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 2-(1H-indol-3-yl)ethanaminium acetate hemihydrate.

Rajeswari Balakrishnan B Santhi Radhakrishnan R Sivajeyanthi Palaniyappan P Balasubramani Kasthuri K

Acta crystallographica. Section E, Crystallographic communications 20190315 Pt 4

The title mol-ecular salt, C10H13N2 +·C2H3O2 -·0.5H2O, crystallized with four 2-(1H-indol-3-yl)ethanaminium cations (A, B, C and D) and four acetate anions in the asymmetric unit, together with two water mol-ecules of crystallization. Each cation is linked to an anion by a C-H⋯π inter-action. The alkyl-aminium side chains have folded conformations, with N-C-C-C to ...[more]

PMID: 31161055

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