Publication details
3-(1-Adamantyl)-6-methyl-3-(3-methylbenzyl)isochroman-1-one
| Authors | |
|---|---|
| Year of publication | 2009 |
| Type | Article in Periodical |
| Magazine / Source | Acta Crystallographica Section E: Structure Reports Online |
| MU Faculty or unit | |
| Citation | BABJAKOVÁ, Eva, Marek NEČAS and Robert VÍCHA. 3-(1-Adamantyl)-6-methyl-3-(3-methylbenzyl)isochroman-1-one. Acta Crystallographica Section E: Structure Reports Online. Malden, USA: BLACKWELL PUBLISHING, 2009, vol. 65, No 6, p. o1190, 1 pp. ISSN 1600-5368. |
| web | http://journals.iucr.org/e/issues/2009/06/00/pv2152/index.html |
| Field | Organic chemistry |
| Keywords | 3-(1-Adamantyl)-6-methyl-3-(3-methylbenzyl)isochroman-1-one |
| Description | In the title compound, C28H32O2, the oxanone ring adopts distorted half-boat conformation with the following Cremer and Pople puckering parameters: Q = 0.619 (2) angstrom, theta = 0.75 (19) and phi = 172 (13)degrees. The dihedral angle betwen two benzene rings is 21.32 (7)degrees. The adamantane unit consists of three fused cyclohexane rings in classical chair conformations, with absolute values of C-C-C-C torsion angles in the range 57.5 (2)-60.9 (2)degrees. Weak interactions of the type C-H center dot center dot center dot O link molecules of each enantiomer into chains parallel to the b axis and lying about inversion centers. The crystal packing is also stabilized by intermolecular pi-pi stacking interactions [centroid-centroid distance of 3.8566 (11) angstrom]. |