Molecular structure of a D-homoandrostanyl steroid derivative: single crystal and powder diffraction analyses. - Archive ouverte HAL
Article Dans Une Revue Journal of Physical Chemistry B Année : 2006

Molecular structure of a D-homoandrostanyl steroid derivative: single crystal and powder diffraction analyses.

Résumé

The knowledge of the structure of a molecular crystal is frequently a prerequisite for the understanding of its solid state properties. Even though single crystal diffractometry is the method of choice when it comes to crystal structure determination, methods using powder diffraction data become more and more competitive. There has been much recent interest in the development of a new generation of "direct-space" approaches that are particularly suited for molecular crystals. The crystallographic structure of a steroid derivative molecule (17,17-di-n-propyl-17a-aza-D-homo-5alpha-androstan-3beta-ol) was obtained in two independent ways: from a single crystal by laboratory X-rays and from a polycrystalline powder by high-resolution synchrotron powder diffraction. The molecule crystallizes in the orthorhombic space group P212121 (a = 6.5346, b = 17.6006 and c = 19.6978 Å). Hydrogen bonds form infinite chains of molecules parallel to the c axis.

Dates et versions

hal-00717647 , version 1 (13-07-2012)

Identifiants

Citer

Pauline Martinetto, Pierre Terech, A. Grand, R. Ramasseul, Eric Dooryhee, et al.. Molecular structure of a D-homoandrostanyl steroid derivative: single crystal and powder diffraction analyses.. Journal of Physical Chemistry B, 2006, 110, pp.15127-15133. ⟨10.1021/jp0612681⟩. ⟨hal-00717647⟩
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