Abstract
The title compound, C21H33BrO3, an intermediate in the synthesis of the neuromuscular blocking agent rocuronium bromide, contains two independent molecules in the asymmetric unit, which have almost identical geometries: in both molecules, 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 interactions help to establish the packing.
Highlights
The title compound, C21H33BrO3, an intermediate in the synthesis of the neuromuscular blocking agent rocuronium bromide, contains two independent molecules in the asymmetric unit, which have almost identical geometries: in both molecules, the steroidal rings A, B and C have slightly flattened chair conformations and ring D assumes a half-chair conformation
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB5324)
Symmetry codes: (i) x, y, z−1; (ii) −x+2, y+1/2, −z+2; (iii) −x+1, y+1/2, −z+1; (iv) x, y, z+1
Summary
Key indicators: single-crystal X-ray study; T = 298 K; mean (C–C) = 0.008 A; R factor = 0.053; wR factor = 0.125; data-to-parameter ratio = 19.9. The title compound, C21H33BrO3, an intermediate in the synthesis of the neuromuscular blocking agent rocuronium bromide, contains two independent molecules in the asymmetric unit, which have almost identical geometries: in both molecules, the steroidal rings A, B and C have slightly flattened chair conformations and ring D assumes a half-chair conformation. O—HÁ Á ÁO hydrogen bonds and weak C—HÁ Á ÁO and C—HÁ Á ÁBr interactions help to establish the packing. Related literature For further information on rocuronium bromide, see: Tuba et al (2002); Auer (2007). See: Fajkos & Sanda (1962).
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