Crystal structure and Hirshfeld surface analysis of 4,4'-di-meth-oxy-biphenyl-3,3',5,5'-tetra-carb-oxy-lic acid dihydrate.
Acta Crystallogr E Crystallogr Commun
; 80(Pt 4): 413-417, 2024 Mar 01.
Article
en En
| MEDLINE
| ID: mdl-38584732
ABSTRACT
In the crystal of the title compound, C18H14O10·2H2O, the arene rings of the biphenyl moiety are tilted at an angle of 24.3â
(1)°, while the planes passing through the carboxyl groups are rotated at angles of 8.6â
(1) and 7.7â
(1)° out of the plane of the benzene ring to which they are attached. The crystal structure is essentially stabilized by O-Hâ¯O bonds. Here, the carboxyl groups of neighbouring host mol-ecules are connected by cyclic R 2 2(8) synthons, leading to the formation of a three-dimensional network. The water mol-ecules in turn form helical supra-molecular strands running in the direction of the crystallographic c-axis (chain-like water clusters). The second H atom of each water mol-ecule provides a link to a meth-oxy O atom of the host mol-ecule. A Hirshfeld surface analysis was performed to qu-antify the contributions of the different inter-molecular inter-actions, indicating that the most important contributions to the crystal packing are from Hâ¯O/Oâ¯H (37.0%), Hâ¯H (26.3%), Hâ¯C/Câ¯H (18.5%) and Câ¯O/Oâ¯C (9.5%) inter-actions.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Acta Crystallogr E Crystallogr Commun
Año:
2024
Tipo del documento:
Article
País de afiliación:
Alemania
Pais de publicación:
Reino Unido