Synthesis, spectrometric characterization (ESI-MS), X-ray study and Hirshfeld surface analysis of Coumarin-7-yl) 4-bromobenzoate
Year: 2026
Type: article
Abstract: The paper presents an experimental study of 7-substitued coumarin derivative, the 2-oxo-2H-chromen-7-yl 4-bromobenzoate (I). The compound crystallized in the monoclinic crystal system with P21 space group. The lattice parameters of the structure are a = 4.0444 (Yu et al., 2003) 1, b = 5.7003 (Yu et al., 2003) 1, c = 28.7941 (Vukovic et al., 2010) 4 ? and \? = 90.642\ (Yu et al., 2003) 1{^\circ} ?=90.642(1)? with 2 molecules per unit cell (Z = 2). The compound has been characterized structurally by electrospray ionization mass spectrum and by crystallography using the X-ray diffraction (XRD) analysis. In the crystallographic study, the atoms were determined by direct methods and refined to a final R value of 0.03 for 2351 independent reflections. The stabilization of the structure is provided by intermolecular C-H \bullet \bullet \bullet O •••O hydrogen bonds extending along (Ouédraogo et al., 2018) 10 direction. Likewise, the presence and nature of intermolecular contacts are determined by 3-D molecular Hirshfeld surface and 2-D fingerprint plot analysis which indicate the main contributions to the Hirshfeld surface,
Institution: Université Jean Lorougnon Guédé
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W7214763349