The crystal structure, vibrational spectra and DSC measurements of mono-β-alaninium nitrate

An X-ray structural analysis of mono-β-alaninium nitrate has been carried out. The substance crystallizes in an orthorhombic system in the space group Pca21, a=14.8135(11)Å, b=7.3338(5)Å, c=11.9121(12)Å, V=1294.12(18)Å3, Z=8, R=0.0361 for 1299 observed reflections. The asymmetric unit contains two β-alaninium cations (NH+3CH2CH2COOH) and two nitrate anions (NO−3). The whole crystal structure is formed by β-alaninium dimers (linked by two intermediate asymmetrical hydrogen bonds of length 2.64Å) and nitrate anions connected by a system of hydrogen bonds, in which all the hydrogen atoms of the NH+3 groups participate. Fourier transform infrared (FTIR) and FT Raman spectra of natural and deuterated crystals were recorded and interpreted. The FTIR spectra were studied down to a temperature of 90K. Differential scanning calorimetry (DSC) measurements were carried out in the temperature range 95–370K. No phase transition was found in this temperature range by DSC and FTIR.