Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 69, Part 3 (June 2013)

research papers

Acta Cryst. (2013). B69, 288-293    [ doi:10.1107/S2052519213008713 ]

Absolute structure of R-(-)-2-methylpiperazine and S-(+)-2-methylpiperazine

J. Reibenspies and N. Bhuvanesh

Abstract: The absolute structures of R-(-)-2-methylpiperazine (rmpip), S-(+)-2-methylpiperazine (smpip), R-(-)-2-methylpiperazinediium dibromide (rmpipBr) and S-(+)-2-methylpiperazinediium dibromide (smpipBr) have been determined by anomalous dispersion employing the Parsons' Q and Hooft methods. The studies were undertaken to determine the limitations of the absolute structure determination of light element structures (C, H, N) employing routine single-crystal X-ray diffraction laboratory conditions. The structures of the neutral methylpiperazines were known from a priori non-crystallographic methods and were confirmed by the absolute structure determination of their dibromide salts. By employing the full data collection of Bijvoet pairs and minimizing systematic errors, the absolute structure parameters 0.09 (8) (Hooft) for R-(-)-2-methylpiperazine and 0.05 (8) (Hooft) for S-(+)-2-methylpiperazine were determined.

Keywords: absolute structure; Flack method; Parsons' Q method; Hooft method; anomalous dispersion.

hkldisplay filedownload file

Structure factor file (CIF format) (53.5 kbytes)
[ doi:10.1107/S2052519213008713/ry5050smpipsup2.hkl ]
Contains datablock smpip

hkldisplay filedownload file

Structure factor file (CIF format) (54.7 kbytes)
[ doi:10.1107/S2052519213008713/ry5050rmpipsup3.hkl ]
Contains datablock mpip

hkldisplay filedownload file

Structure factor file (CIF format) (84.8 kbytes)
[ doi:10.1107/S2052519213008713/ry5050rmpipbrsup4.hkl ]
Contains datablock rmpipbr

hkldisplay filedownload file

Structure factor file (CIF format) (83.2 kbytes)
[ doi:10.1107/S2052519213008713/ry5050smpipbrsup5.hkl ]
Contains datablock smpipbr


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