Crystal structure of sparsentan, C32H40N4O5S

The crystal structure of sparsentan has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Sparsentan crystallizes in space group P-1 (#2) with a = 11.4214(8), b = 12.0045(9), c = 14.1245(12) & Aring;, alpha = 97.6230(22), beta = 112.4353(16), gamma = 110.2502(11)degrees, V = 1599.20(6) & Aring;(3), and Z = 2 at 298 K. The crystal structure consists of an isotropic packing of dimers of sparsentan molecules, linked by N-H<middle dot><middle dot><middle dot>O=S hydrogen bonds. Several intra- and intermolecular C-H<middle dot><middle dot><middle dot>O and C-H<middle dot><middle dot><middle dot>N hydrogen bonds also link the molecules. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File (TM) (PDF (R)).