Crystal structure and Hirshfeld surface analysis of 2-(1H-indol-3-yl)ethanaminium acetate hemihydrate
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 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.
| Errataetall: |
ErratumIn: Acta Crystallogr E Crystallogr Commun. 2020 Sep 30;76(Pt 10):1700. - PMID 33117594 |
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| Medienart: |
E-Artikel |
| Erscheinungsjahr: |
2019 |
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| Erschienen: |
2019 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:75 |
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| Enthalten in: |
Acta crystallographica. Section E, Crystallographic communications - 75(2019), Pt 4 vom: 01. Apr., Seite 451-455 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Rajeswari, Balakrishnan [VerfasserIn] |
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| Links: |
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| Themen: |
2-(1H-indol-3-yl)ethanaminium |
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| Anmerkungen: |
Date Revised 30.09.2020 published: Electronic-eCollection ErratumIn: Acta Crystallogr E Crystallogr Commun. 2020 Sep 30;76(Pt 10):1700. - PMID 33117594 Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1107/S2056989019003347 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM297785494 |
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| 500 | |a ErratumIn: Acta Crystallogr E Crystallogr Commun. 2020 Sep 30;76(Pt 10):1700. - PMID 33117594 | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a 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 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 | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a 2-(1H-indol-3-yl)ethanaminium | |
| 650 | 4 | |a Hirshfeld surface analysis | |
| 650 | 4 | |a acetate | |
| 650 | 4 | |a crystal structure | |
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| 700 | 1 | |a Sivajeyanthi, Palaniyappan |e verfasserin |4 aut | |
| 700 | 1 | |a Balasubramani, Kasthuri |e verfasserin |4 aut | |
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