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The spectral data allowed the determination of the activation barriers (<jats:italic>E<\/jats:italic><jats:sub>a<\/jats:sub>) for rotation of the solvent molecules, with 6.24\u2009kcal\u2009mol<jats:sup>\u22121<\/jats:sup> for deuterated acetone in the Form <jats:bold>II<\/jats:bold>\u2010<jats:italic>d<\/jats:italic><jats:sub><jats:italic>6<\/jats:italic><\/jats:sub> and 8.19\u2009kcal\u2009mol<jats:sup>\u22121<\/jats:sup> for the case of deuterated dimethylsulfoxide in Form <jats:bold>III<\/jats:bold>\u2010<jats:italic>d<\/jats:italic><jats:sub><jats:italic>6<\/jats:italic><\/jats:sub>. The use of calculations and the Transition State theory through the linear Eyring equation suggested that although the acetone molecules experience a low activation energy (<jats:italic>E<\/jats:italic><jats:sub><jats:italic>a<\/jats:italic><\/jats:sub>\u2009=\u20096.24\u2009kcal\u2009mol<jats:sup>\u22121<\/jats:sup>), a highly ordered transition state during the molecular motion reduces its rotational rate. Conversely, the DMSO molecules, with a higher activation barrier (<jats:italic>E<\/jats:italic><jats:sub><jats:italic>a<\/jats:italic><\/jats:sub>\u2009=\u20098.19\u2009kcal\u2009mol<jats:sup>\u22121<\/jats:sup>) attributed to a denser packing coefficient, have faster motional rates. Based on complementary X\u2010ray and NMR spectroscopy techniques, this work provides detailed insights into the mechanistic phenomena involved in the mobility of small molecules inside crystalline arrangements.<\/jats:p>","DOI":"10.1002\/mrc.5517","type":"journal-article","created":{"date-parts":[[2025,2,18]],"date-time":"2025-02-18T21:00:56Z","timestamp":1739912456000},"page":"360-369","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Solid\u2010State NMR\u2010Assisted Dynamic Characterization of two Isostructural Solvates of 5\u03b1\u2010Bromo\u20106\u03b2,19\u2010Epoxy\u2010Androstan\u20103\u03b2,17\u03b2\u2010Diol Diacetate"],"prefix":"10.1002","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7898-7410","authenticated-orcid":false,"given":"Josu\u00e9","family":"Vazquez\u2010Chavez","sequence":"first","affiliation":[{"name":"Facultad de Qu\u00edmica Universidad Nacional Aut\u00f3noma de 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