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Synthesis, Crystal Structure and Hirshfeld Surface Analysis of 3-(4,4-dimethyl-2,3,4,5-tetra-hydro-1

Synthesis, Crystal Structure and Hirshfeld Surface Analysis of 3-(4,4-dimethyl-2,3,4,5-tetra-hydro-1

Mohamed Samba, Mohamed Said Minnih, Tuncer Hökelek, Manpreet Kaur, Jerry P Jasinski, Nada Kheira Sebbar, El Mokhtar Essassi

Acta Crystallogr E Crystallogr Commun. 2019 Jan 18;75(Pt 2):228-232.

PMID: 30800456

Abstract:

The title compound, C17H18N2O3, is constructed from a benzodiazepine ring system linked to a pendant di-hydro-pyran ring, where the benzene and pendant di-hydro-pyran rings are oriented at a dihedral angle of 15.14 (4)°. Intra-molecular N-HDiazp⋯ODhydp and C-HDiazp⋯ODhydp (Diazp = diazepine and Dhydp = di-hydro-pyran) hydrogen bonds link the seven-membered diazepine ring to the pendant di-hydro-pyran ring, enclosing S(6) ring motifs. In the crystal, N-HDiazp⋯ODhydp hydrogen bonds link the mol-ecules into infinite chains along [10]. These chains are further linked via C-HBnz⋯ODhydp, C-HDhydp⋯ODhydp and C-HMth⋯ODhydp (Bnz = benzene and Mth = meth-yl) hydrogen bonds, forming a three-dimensional network. The observed weak C-HDiazp ⋯ π inter-action may further stabilize the structure. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (51.1%), H⋯C/C⋯H (25.3%) and H⋯O/O⋯H (20.3%) inter-actions. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP332855886	(S)-3-Anilino-5-methyl-5-phenylimidazolidine-2,4-dione		332855-88-6	Price

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