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16α-Bromo-17β-hydr-oxy-5α-androstan-3β-yl acetate.

ABSTRACT: The title compound, C(21)H(33)BrO(3), an inter-mediate in the synthesis of the neuromuscular blocking agent rocuronium bromide, contains two independent mol-ecules in the asymmetric unit, which have almost identical geometries: in both mol-ecules, the steroidal rings A, B and C have slightly flattened chair conformations and ring D assumes a half-chair conformation. In the crystal, O-H⋯O hydrogen bonds and weak C-H⋯O and C-H⋯Br inter-actions help to establish the packing.

SUBMITTER: Shi R

PROVIDER: S-EPMC2983941 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature

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16α-Bromo-17β-hydr-oxy-5α-androstan-3β-yl acetate.

Shi Rui R Zhang Chun-Sheng CS Wei Kun K

Acta crystallographica. Section E, Structure reports online 20100306 Pt 4

The title compound, C(21)H(33)BrO(3), an inter-mediate in the synthesis of the neuromuscular blocking agent rocuronium bromide, contains two independent mol-ecules in the asymmetric unit, which have almost identical geometries: in both mol-ecules, the steroidal rings A, B and C have slightly flattened chair conformations and ring D assumes a half-chair conformation. In the crystal, O-H⋯O hydrogen bonds and weak C-H⋯O and C-H⋯Br inter-actions help to establish the packing. ...[more]

PMID: 21580595

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