2-Amino-4-ferrocenyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile monohydrate

IUCrData Pub Date : 2025-05-01 DOI:10.1107/S2414314625004687

Carren Nyapola , David O. Juma , Sizwe J. Zamisa , Eric M. Njogu , Bernard Omondi

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Abstract

The crystal packing is consolidated by O—H⋯N, O—H⋯O, N—H⋯O, and N—H⋯π hydrogen bonds, with the solvent water molecule acting as both donor and acceptor. This results in a two-dimensional hydrogen-bonded network extending parallel to the bc plane.

In the title hydrate, [Fe(C₅H₅)(C₁₅H₁₃N₂O₂)]·H₂O, the pendent ferrocenyl substituent is significantly rotated against the chromene backbone, with a torsion angle of 56.8 (2)°. Rotational disorder is observed in one of the Cp rings of the ferrocenyl substituents. The crystal packing is consolidated by a network of O—H⋯N, O—H⋯O, N—H⋯O and N—H⋯π hydrogen bonds, prominently involving a solvent water molecule. The water molecule functions as both a hydrogen-bond donor and acceptor, bridging adjacent molecules, leading to the formation of a layer with a distinctive hydrogen-bonded motif propagating parallel to the bc plane

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2-Amino-4-ferrocenyl-5-oxo-5 6 7, 8-tetra-hydro-4H-chromene-3-carbo-nitrile一水。

在标题水合物[Fe(C5H5)(C15H13N2O2)]·H2O中，悬垂的二茂铁基取代基与铬主链发生了明显的旋转，扭转角为56.8(2)°。在二茂铁基取代基的一个Cp环上观察到旋转无序。晶体填料由O- h⋯N、O- h⋯O、N- h⋯O和N- h⋯π氢键网络巩固，主要涉及溶剂水分子。水分子同时作为氢键供体和受体，桥接相邻的分子，导致形成一个具有独特的氢键基序平行于bc平面传播的层。

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