Crystal structure of rilpivirine, C22H18N6. Issue 2 (20th May 2015)

• Record Type: Journal Article
• Authors: Kaduk, James A.; Zhong, Kai; Blanton, Thomas N.
• Is Part Of: Powder diffraction. Volume 30:Issue 2(2015)
• Page Start: 170
• Page End: 174
• Publication Date: 2015-05-20
• Subjects: Powder metallurgy -- Periodicals; Materials -- Analysis -- Periodicals; 620.1127
• DOI: 10.1017/S0885715615000196
• Languages: English
• ISSNs: 0885-7156

Abstract

<abstract abstract-type="normal"> <title> <x content-type="archive" xml:space="preserve">Abstract</x> </title> <p>The crystal structure of rilpivirine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Rilpivirine crystallizes in space group <italic>P</italic>2₁/<italic>c</italic> (#14) with <italic>a</italic> = 8.39049(3), <italic>b</italic> = 13.89687(4), <italic>c</italic> = 16.03960(6) Å, <italic>β</italic> = 90.9344(3)°, <italic>V</italic> = 1869.995(11) ų, and <italic>Z</italic> = 4. The most prominent features of the structure are N–H···N hydrogen bonds. These form a <italic>R</italic>2, 2(8) pattern which, along with <italic>C</italic>1, 1(12) and longer chains, yield a three-dimensional hydrogen bond network. The powder pattern has been submitted to International Centre for Diffraction Data, ICDD, for inclusion in future releases of the Powder Diffraction File™.</p> </abstract>