Omadacycline dihydrate, C 29 H 40 N 4 O 7 ·2H 2 O, from X-ray powder diffraction data

The crystal structure of the title compound {systematic name: (4 ,4a ,5a ,12a )-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-4 -tetra-cene-2-carb-oxamide dihydrate, C H N O ·2H O} has been solved and refined using synch...

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Published inActa crystallographica. Section E, Crystallographic communications Vol. 80; no. Pt 3; pp. 292 - 295
Main Authors Kaduk, James A, Boaz, Nicholas C, Gates-Rector, Stacy, Gindhart, Amy M, Blanton, Thomas N
Format Journal Article
LanguageEnglish
Published England 01.03.2024
Subjects
omadacycline
Nuzyra
Rietveld refinement
powder diffraction
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Summary:The crystal structure of the title compound {systematic name: (4 ,4a ,5a ,12a )-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-4 -tetra-cene-2-carb-oxamide dihydrate, C H N O ·2H O} has been solved and refined using synchrotron X-ray powder diffraction data: it crystallizes in space group 3 with = 24.34430 (7), = 14.55212 (4) Å, = 7468.81 (2) Å and = 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.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989024001403