Crystal Structure of an Adduct of Sarcosine with Sulfuric Acid (at 140 K)

The crystal structure of an adduct of sarcosine with sulfuric acid, (C₃NO₂H₈)₂SO²⁻₄, has been determined at low temperature (140 K). The crystals are triclinic, space group = P1 with the unit cell dimensions, a= 7.623(1) Å, b = 11.538(2) Å, c = 14.214(2) Å, α = 71.46(2)°, β = 74.36(2)°, γ = 86.46(2)°. Based on 4924 reflections with intensities larger than 3σ(I), the structure was refined to a conventional R factor of 0.038 giving e.s.d.s. in bond lengths and angles of 0.003 Å and 0.2°, respectively. There are two formula units in the asymmetric unit and both sulfate ions exist in two disordered orientations. The sulfate group 1 occupies the two orientations in the proportion 0.82/0.18 and sulfate group 2 in proportion 0.69/0.31. Both Orientations of the sulfate groups satisfy the hydrogen bonding scheme equally well. There is also a pseudo-symmetry element within the asymmetric unit as one half of this unit is transformcd into the other by a translation of approximately one half along the b- and c-axes. Thus, sarcosine molecule 1 is translated to sarcosine IV and sarcosine II to III. In the same manner, the sulfate group I in its main orientation is translated to the sulfate group 2 in its alternative orientation and vice versa.