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3-(1-Adamant-yl)-6-methyl-3-(3-methyl-benz-yl)isochroman-1-one.

ABSTRACT: In the title compound, C(28)H(32)O(2), the oxanone ring adopts distorted half-boat conformation with the following Cremer and Pople puckering parameters: Q = 0.619?(2)?Å, ? = 0.75?(19) and ? = 172?(13)°. The dihedral angle betwen two benzene rings is 21.32?(7)°. The adamantane unit consists of three fused cyclo-hexane rings in classical chair conformations, with absolute values of C-C-C-C torsion angles in the range 57.5?(2)-60.9?(2)°. Weak inter-actions of the type C-H?O link mol-ecules of each enanti-omer into chains parallel to the b axis and lying about inversion centers. The crystal packing is also stabilized by inter-molecular ?-? stacking inter-actions [centroid-centroid distance of 3.8566?(11)?Å].

SUBMITTER: Babjakova E 

PROVIDER: S-EPMC2969547 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

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3-(1-Adamant-yl)-6-methyl-3-(3-methyl-benz-yl)isochroman-1-one.

Babjaková Eva E   Nečas Marek M   Vícha Robert R  

Acta crystallographica. Section E, Structure reports online 20090507 Pt 6

In the title compound, C(28)H(32)O(2), the oxanone ring adopts distorted half-boat conformation with the following Cremer and Pople puckering parameters: Q = 0.619 (2) Å, θ = 0.75 (19) and ϕ = 172 (13)°. The dihedral angle betwen two benzene rings is 21.32 (7)°. The adamantane unit consists of three fused cyclo-hexane rings in classical chair conformations, with absolute values of C-C-C-C torsion angles in the range 57.5 (2)-60.9 (2)°. Weak inter-actions of the type C-H⋯O link mol-ecules of each  ...[more]

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