Crystal structure of a second polymorph of germacrone, C15H22O. Issue 2 (June 2022)

• Record Type: Journal Article
• Authors: Kaduk, James A.; Gates-Rector, Stacy; Blanton, Thomas N.
• Is Part Of: Powder diffraction. Volume 37:Issue 2(2022)
• Page Start: 98
• Page End: 104
• Publication Date: 2022-06
• Subjects: germacrone -- powder diffraction -- Rietveld refinement -- density functional theory; Powder metallurgy -- Periodicals; Materials -- Analysis -- Periodicals; 620.1127
• DOI: 10.1017/S0885715622000057
• Languages: English
• ISSNs: 0885-7156

Abstract

Abstract : The crystal structure of a new polymorph of germacrone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. This polymorph (Form II) crystallizes in space group C 2/ c (#15) with a = 26.0073(4), b = 9.84383(10), c = 10.53713(13) Å, β = 95.7547(11)°, V = 2684.04(3) Å 3, and Z = 8. The crystal structure is dominated by van der Waals interactions, but four C–H⋯O hydrogen bonds are present. The structure exhibits many similarities to the previously reported Form I polymorph FIQLOG, but is clearly different. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF).