6533b823fe1ef96bd127f422

RESEARCH PRODUCT

Crystal and molecular structure of anhydrous betaine, (CH3)3NCH2CO2

I. PitkänenMohamed MathlouthiJuha NurmiMika ViertorinneJussi Valkonen

subject

ChemistryOrganic ChemistryInorganic chemistryCrystal structureAnalytical ChemistryInorganic ChemistryCrystalCrystallographychemistry.chemical_compoundMolecular geometryBetaineMelting pointAnhydrousOrthorhombic crystal systemAbsorption (chemistry)Spectroscopy

description

Abstract 1–Carboxy–N,N,N–trimethylmethanamanium inner salt or anhydrous betaine, (CH3)3NCH2CO2, FW=117.15 gmol −1 , crystallizes in the orthorhombic space group Pnma with a=14.544(2) A , b=6.859(3) A , c=6.131(1) A , V=611.7(3) A 3 , Z=4, D x =1.27 Mgm −3 , λ (MoK α )=0.71073 A , μ =0.091 mm −1 . The structure was resolved by direct methods and refined by least-square calculations to R=0.038 for 531 reflections. Observed changes in bond angles imply that there is a repulsion between nitrogen and oxygen. The melting point (measured at onset) is 570 K. FTIR spectra of anhydrous betaine and monohydrate were recorded. Clear differences were found between the two compounds based on infrared (i.r.) absorption bands sensitive to water.

yearjournalcountryeditionlanguage
1999-03-01Journal of Molecular Structure
https://doi.org/10.1016/s0022-2860(98)00613-9