{Reference Type}: Journal Article
{Title}: Omadacycline dihydrate, C29H40N4O7·2H2O, from X-ray powder diffraction data.
{Author}: Kaduk JA;Boaz NC;Gates-Rector S;Gindhart AM;Blanton TN;
{Journal}: Acta Crystallogr E Crystallogr Commun
{Volume}: 80
{Issue}: 0
{Year}: 2024 Mar 1
暂无{DOI}: 10.1107/S2056989024001403
{Abstract}: The crystal structure of the title compound {systematic name: (4S,4aS,5aR,12aR)-4,7-bis-(di-methyl-amino)-9-[(2,2-di-methyl-propyl-amino)-meth-yl]-1,10,11,12a-tetra-hydroxy-3,12-dioxo-4a,5,5a,6-tetra-hydro-4H-tetra-cene-2-carb-oxamide dihydrate, C29H40N4O7·2H2O} has been solved and refined using synchrotron X-ray powder diffraction data: it crystallizes in space group R3 with a = 24.34430 (7), c = 14.55212 (4) Å, V = 7468.81 (2) Å3 and Z = 9. Most of the hydrogen bonds are intra-molecular, but two classical N-H⋯O inter-molecular hydrogen bonds (along with probable weak C-H⋯O and C-H⋯N hydrogen bonds) link the mol-ecules into a three-dimensional framework. The framework contains voids, which contain disordered water mol-ecules. Keto-enol tautomerism is apparently important in this mol-ecule, and the exact mol-ecular structure is ambiguous.