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 in | Molecules (Basel, Switzerland) Vol. 12; no. 9; p. 2161 |
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| Main Authors | , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Basel
MDPI AG
01.09.2007
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| Subjects | |
| Online Access | Get full text |
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| Abstract | 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. |
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| AbstractList | 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. |
| Author | Noponen, Virpi Tolonen, Minna Kolehmainen, Erkki Valkonen, Arto Sievänen, Elina Kauppinen, Reijo Lahtinen, Manu |
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| DOI | 10.3390/12092161 |
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| Snippet | 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 -... |
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| Title | Structural, Thermoanalytical and Molecular Modeling Studies on N-(3-hydroxypropyl) 3[alpha],12[alpha]-Dihydroxy-5[beta]-cholan-24-amide and Its Monohydrates |
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