Crystal structure and Hirshfeld surface analysis of the product of the ring-opening reaction of a di-hydro-benzoxazine: 6,6'-[(cyclo-hexyl-aza-nedi-yl)bis-(methyl-ene)]bis-(2,4-di-methyl-phenol).

ABSTRACT: In the title unsymmetrical tertiary amine, C24H33NO2, which arose from the ring-opening reaction of a di-hydro-benzoxazine, two 2,4-di-methyl-phenol moieties are linked by a 6,6'-(cyclo-hexyl-aza-nedi-yl)-bis-(methyl-ene) bridge: the dihedral angle between the dimethyl-phenol rings is 72.45?(7)°. The cyclo-hexyl ring adopts a chair conformation with the exocyclic C-N bond in an equatorial orientation. One of the phenol OH groups forms an intra-molecular O-H?N hydrogen bond, generating an S(6) ring, and a short intra-molecular C-H?O contact is also present. In the crystal, O-H?O hydrogen bonds link the mol-ecules into C(10) chains propagating along the [100] direction. The Hirshfeld surface analysis of the title compound confirms the presence of these intra- and inter-molecular inter-actions. The corresponding fingerprint plots indicate that the most significant contacts in the crystal packing are H?H (76.4%), H?C/C?H (16.3%), and H?O/O?H (7.2%).

SUBMITTER: Wannapaiboon S 

PROVIDER: S-EPMC7405559 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature