F. Emmerling, G. Reck, W. Kraus
Jan 1, 2008
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Influential Citations
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Journal
Crystal Research and Technology
Abstract
The crystal structures of the 1,3,4 oxadiazole compounds N,N‐dimethyl‐N‐[4‐(1,3,4‐oxadiazol‐2‐yl)phenyl]amine (1) and 2‐methyl‐5‐phenyl‐1,3,4‐oxadiazole (2) have been determined. In case of 1 no adequate crystals were available; therefore the structure was solved at room temperature from X‐ray powder diffraction data using the method of simulated annealing. This solution is compared to a second one obtained by applying the molecular replacement method. Subsequent Rietveld refinements combined with the so called two stage method based on the data collected to 1.6 Å resolution yielded an Rwp value of 7.27% for 1. Compound 1 crystallizes in the orthorhombic space group P212121 with lattice parameters of a = 7.599(4) Å, b = 6.004(2) Å, c = 21.736(3) Å. The crystal structure of 2 was solved by means of single crystal structure analysis (monoclinic space group P21/c, a = 8.010(3) Å, b = 10.783(4) Å, c = 19.234(7) Å, β = 90.794(9)°). (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)