Received 13 March 2013
aDepartment of Medicinal Chemistry, School of Pharmacy, Fourth Military Medical University, Changle Xilu 169, 710032 Xi-An, People's Republic of China, and bPharmacy Department of 323 Military Hospital, Jianshe Xilu 6, 710054 Xi-An, People's Republic of China
Correspondence e-mail: email@example.com
In the molecule of the the title compound, [Fe(C5H5)(C28H22F6N2PS)], the absolute configuration is RC,SFe. The dihedral angle between the trifluoromethyl-substituted phenyl ring and the thiourea plane is 41.8 (9)°. The iron atom is bound to the cyclopentadienyl rings in the typical 5-manner in a close to eclipsed conformation. The crystal structure features N-HS hydrogen bonds, with the S atom as an acceptor for both N-H groups, forming a layered arrangement parallel to (1-10). The two -CF3 groups are each disordered over two positions with refined occupancy rates for the major components of 0.66 (7) and 0.55 (5). The crystal was grown from mixed solvents (n-hexane and ethyl acetate). These solvents are disordered in the crystal and the resulting electron density was found to be uninterpretable. The solvent contribution to the structure factors was taken into account by back-Fourier transformation of all density found in the disordered solvent area using the SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148-155]. The formula mass and density do not take account of the solvent.
For an introduction to the Morita-Baylis-Hillman reaction, see: Basavaiah et al. (2010). For the synthesis of (RC,SFe)-1-(2-(diphenylphosphanyl)ferrocenyl)ethanamine and structures related to the title compound, see: Chen et al. (2006). For the synthesis of the title compound, see: Sohtome et al. (2004). For refinement details concerning the use of SQUEEZE, see: Spek (2009).
Data collection: APEX2 (Bruker, 2010); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: ZL2541 ).
We thank the Natural Science Foundation of China (grant No. 20972189) for financial support.
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