title: Structural, thermoanalytical and molecular modeling studies on N-(3-hydroxypropyl) 3 alpha,12 alpha-dihydroxy-5 beta-cholan-24-amide and its monohydrates.
abstract: The synthetic method for preparing N-(3-hydroxypropyl) 3 alpha,12 alpha-dihydroxy-5 beta-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 x H2O, crystallizes in orthorhombic space group P2(1)2(1)2(1) with cell parameters: a = 7.1148(2), b = 18.1775(5), c = 20.1813(6), Z = 4.
authors.affiliation: Department of Chemistry, University of Jyväskylä, PO. Box 35, FIN-40014 University of Jyväskylä, Finland. arto.valkonen@jyu.fi
authors.forename: Arto
authors.initials: A
authors.lastname: Valkonen
authors.forename: Erkki
authors.initials: E
authors.lastname: Kolehmainen
authors.forename: Manu
authors.initials: M
authors.lastname: Lahtinen
authors.forename: Elina
authors.initials: E
authors.lastname: Sievänen
authors.forename: Virpi
authors.initials: V
authors.lastname: Noponen
authors.forename: Minna
authors.initials: M
authors.lastname: Tolonen
authors.forename: Reijo
authors.initials: R
authors.lastname: Kauppinen
mesh_terms: D000577:Amides / Q000737:chemistry*; D002152:Calorimetry, Differential Scanning; D002247:Carbon Isotopes; D002757:Cholanes / Q000737:chemistry*; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D013696:Temperature; D013818:Thermogravimetry; D014867:Water / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D000577:Amides; D002247:Carbon Isotopes; D002757:Cholanes; C524700:N-(3-hydroxypropyl) 3,12-dihydroxycholan-24-amide; D014867:Water