Shurdha Endrit, Dees Kelsey, Miller Hannah A, Iacono Scott T, Balaich Gary J
Department of Chemistry and Chemistry Research Center, 2355 Fairchild Drive, Suite 2N 225, United States Air Force Academy, Colorado Springs, CO 80840, USA.
Acta Crystallogr Sect E Struct Rep Online. 2014 May 21;70(Pt 6):o692-3. doi: 10.1107/S160053681401071X. eCollection 2014 Jun 1.
In the title compound, C11H9BrO, the cyclo-pentenone ring is almost planar with an r.m.s. deviation of 0.0097 Å. The largest inter-ring torsion angles [2.4 (3), 1.3 (3) and 3.53 (2)°] reveal only a very small twist between the rings, and suggest that the two rings are conjugated. The mol-ecule is slightly bowed, as shown by the small dihedral angle between the rings [5.3 (1)°]. The crystal packing pattern consists of parallel sheets that stack parallel to the ac plane. Each sheet consists of mol-ecules that pack side-to-side with the same relative orientation of phenyl and cyclo-pentenone rings along the a- and c-axis directions. Slipped side-to-side, face-to-face and edge-to-face inter-actions exist between pairs of sheets with edge-to-edge and edge-to-face O⋯H-C(sp (2)) weak hydrogen-bond contacts. A relatively short edge-to-face contact (2.77 Å) also exists between pairs of sheets.
在标题化合物C₁₁H₉BrO中,环戊烯酮环几乎呈平面状,均方根偏差为0.0097 Å。最大的环间扭转角[2.4 (3)、1.3 (3)和3.53 (2)°]表明环之间仅有非常小的扭曲,这表明两个环是共轭的。分子略有弯曲,如环之间的小二面角[5.3 (1)°]所示。晶体堆积模式由平行于ac平面堆叠的平行片层组成。每个片层由分子组成,这些分子沿着a轴和c轴方向以相同的苯基和环戊烯酮环相对取向并排堆积。片层对之间存在侧向滑动、面对面和边对面相互作用,边对边和边对面存在O⋯H-C(sp²)弱氢键接触。片层对之间还存在相对较短的边对面接触(2.77 Å)。