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Crystal structure of (+)-methyl (E)-3-[(2S,4S,5R)-2-amino-5-hy-droxy-meth-yl-2-tri-chloro-methyl-1,3-dioxolan-4-yl]-2-methyl-prop-2-enoate.

ABSTRACT: In the title compound, C10H14Cl3NO5, the five-membered dioxolane ring adopts an envelope conformation. The C atom at the flap, which is bonded to the hy-droxy-methyl substituent, deviates from the mean plane of other ring atoms by 0.357?(5)?Å. There are two intra-molecular hydrogen bonds (O-H?N and N-H?O) between the hy-droxy and amino groups, so that O- and N-bound H atoms involved in these hydrogen bonds are each disordered with equal occupancies of 0.50. The methyl 2-methyl-prop-2-enoate substituent also shows a disordered structure over two sets of sites with refined occupancies of 0.482?(5) and 0.518?(5). In the crystal, mol-ecules are connected into a dimer by an O-H?O hydrogen bond. The dimers are further linked by N-H?O, C-H?N and C-H?O inter-actions, extending a sheet structure parallel to ([Formula: see text]01).

SUBMITTER: Oishi T 

PROVIDER: S-EPMC4778842 | biostudies-literature | 2016 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of (+)-methyl (E)-3-[(2S,4S,5R)-2-amino-5-hy-droxy-meth-yl-2-tri-chloro-methyl-1,3-dioxolan-4-yl]-2-methyl-prop-2-enoate.

Oishi Takeshi T   Yasushima Daichi D   Yuasa Kihiro K   Sato Takaaki T   Chida Noritaka N  

Acta crystallographica. Section E, Crystallographic communications 20160217 Pt 3

In the title compound, C10H14Cl3NO5, the five-membered dioxolane ring adopts an envelope conformation. The C atom at the flap, which is bonded to the hy-droxy-methyl substituent, deviates from the mean plane of other ring atoms by 0.357 (5) Å. There are two intra-molecular hydrogen bonds (O-H⋯N and N-H⋯O) between the hy-droxy and amino groups, so that O- and N-bound H atoms involved in these hydrogen bonds are each disordered with equal occupancies of 0.50. The methyl 2-methyl-prop-2-enoate subs  ...[more]

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