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Figure 5
Difference electron density Δρ(r) in RRs of morphine hydrate plotted with ShelXle (Hübschle et al., 2011BB76), where water and hy­droxy hydrogens on O41 and O2 change orientation in the theoretical APFD 6-31G(d,p):UFF prediction. Green iso-surfaces (0.25 e Å−3) show additional ρ(r) whereas red iso-surfaces show less ρ(r) than provided by the model.

IUCrJ
Volume 12| Part 4| July 2025| Pages 472-487
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525004543