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Synthesis, crystal structure and spectroscopic and Hirshfeld surface analysis of 4-hy­dr­oxy-3- meth­­oxy-5-nitro­benzaldehyde

Vušak, Vitomir; Vušak, Darko; Molčanov, Krešimir; Meštrović, Ernest (2020) Synthesis, crystal structure and spectroscopic and Hirshfeld surface analysis of 4-hy­dr­oxy-3- meth­­oxy-5-nitro­benzaldehyde. Acta Crystallographica Section E: Crystallographic Communications, 76 (2). pp. 239-244. ISSN 2056-9890

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Abstract

The title compound, C8H7NO5, is planar with an r.m.s. deviation for all non-hydrogen atoms of 0.018 Å. An intra­molecular O—H⋯O hydrogen bond involving the adjacent hy­droxy and nitro groups forms an S(6) ring motif. In the crystal, mol­ ecules are linked by O—H⋯O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by C—H⋯O hydrogen bonds, forming layers parallel to the bc plane. The layers are linked by a further C— H⋯O hydrogen bond, forming slabs, which are linked by C=O⋯π inter­actions, forming a three- dimensional supra­molecular structure. Hirshfeld surface analysis was used to investigate inter­ molecular inter­actions in the solid state. The mol­ecule was also characterized spectroscopically and its thermal stability investigated by differential scanning calorimetry and by thermogravimetric analysis.

Item Type: Article
Uncontrolled Keywords: crystal structure ; entacapone ; hydrogen bonding ; Hirshfeld surface analysis
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Depositing User: Krešimir Molčanov
Date Deposited: 23 Mar 2020 13:58
Last Modified: 23 Mar 2020 14:00
URI: http://fulir.irb.hr/id/eprint/5381
DOI: 10.1107/S2056989020000225

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