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Flexibility at the fringes: Conformations of the steroid hormone β‐estradiol

MPS-Authors
/persons/resource/persons140385

Zinn,  S.
Deutsches Elektronen-Synchrotron DESY;
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Christian-Albrechts-Universität zu Kiel, Institut für Physikalische Chemie;

/persons/resource/persons22077

Schnell,  M.
Deutsches Elektronen-Synchrotron DESY;
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Christian-Albrechts-Universität zu Kiel, Institut für Physikalische Chemie;

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cphc201800647-sup-0001-misc_information.pdf
(Supplementary material), 526KB

Citation

Zinn, S., & Schnell, M. (2018). Flexibility at the fringes: Conformations of the steroid hormone β‐estradiol. ChemPhysChem, 19(21), 2915-2920. doi:10.1002/cphc.201800647.


Cite as: http://hdl.handle.net/21.11116/0000-0001-F74B-5
Abstract
We present the accurate experimental structure of the steroid hormone β‐estradiol obtained with high‐resolution rotational spectroscopy under the solvent free and cold condi‐ tions of a molecular jet. Along with a previous comparison of β‐estradiol structures in the solid state and the liquid phase, this study completes the investigations in all three main phases by providing the gas‐phase structure. β‐Estradiol is a primary female sex hormone and features a rigid steroidal ring system. Three conformers could be identified, which only differ in the orientation of the two hydroxy groups attached to the steroidal backbone. The conformers are al‐ most isoenergetic and have very similar rotational constants but still could be clearly resolved and assigned. The high sensitivity of the technique allowed us to record and identify all singly substituted 13C isotopologues in natural abundance for the dominant conformer. The additional spectroscopic constants led to an accurate determination of its experimental molecular structure.