Structural, Thermoanalytical and Molecular Modeling Studies on N-(3-hydroxypropyl) 3[alpha],12[alpha]-Dihydroxy-5[beta]-cholan-24-amide and Its Monohydrates

The synthetic method for preparing N-(3-hydroxypropyl) 3α,12α-dihydroxy-5β- cholan-24-amide can lead to formation of at least three different crystal forms - an anhydrous compound and two monohydrates. The structural and thermal properties of these forms have been characterized by 13C-CP/MAS-NMR and...

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Published inMolecules (Basel, Switzerland) Vol. 12; no. 9; p. 2161
Main Authors Valkonen, Arto, Kolehmainen, Erkki, Lahtinen, Manu, Sievänen, Elina, Noponen, Virpi, Tolonen, Minna, Kauppinen, Reijo
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.09.2007
Subjects
Acids
Bile
Crystallography
Single crystals
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Summary:The synthetic method for preparing N-(3-hydroxypropyl) 3α,12α-dihydroxy-5β- cholan-24-amide can lead to formation of at least three different crystal forms - an anhydrous compound and two monohydrates. The structural and thermal properties of these forms have been characterized by 13C-CP/MAS-NMR and IR spectroscopy, thermo- gravimetry, differential scanning calorimetry and by powder and single crystal x-ray crystallography. In addition, theoretical 13C-NMR chemical shift calculations were also performed for the anhydrous compound and for the first monohydrate, starting from single crystal structures and the structures of these species have now been verified. The first monohydrate, C27H47NO4 * H2O, crystallizes in orthorhombic space group P212121 with cell parameters: a = 7.1148(2), b = 18.1775(5), c = 20.1813(6), Z = 4.
ISSN:1420-3049
DOI:10.3390/12092161