Crystal structure of merimepodib, C23H24N4O6. Issue 3 (September 2022)

• Record Type: Journal Article
• Authors: Kaduk, James A.; Gates-Rector, Stacy; Gindhart, Amy M.; Blanton, Thomas N.
• Is Part Of: Powder diffraction. Volume 37:Issue 3(2022)
• Page Start: 143
• Page End: 149
• Publication Date: 2022-09
• Subjects: merimepodib -- VX-497 -- powder diffraction -- Rietveld refinement -- density functional theory; Powder metallurgy -- Periodicals; Materials -- Analysis -- Periodicals; 620.1127
• DOI: 10.1017/S0885715622000148
• Languages: English
• ISSNs: 0885-7156

Abstract

Abstract : The crystal structure of merimepodib has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Merimepodib crystallizes in space group P 21 21 21 (#19) with a = 4.60827(3), b = 12.30400(14), c = 37.9583(4) Å, V = 2152.241(20) Å 3, and Z = 4. The crystal structure is dominated by two chains of N–H⋯O hydrogen bonds along the a -axis. The solid-state conformation has a similar general shape to the minimum-energy conformation, but different orientations of several of the rings. The differences indicate that intermolecular interactions are important in determining the solid-state conformation. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF ® ).