Mathematical simulation and X-ray diffraction investigation of the crystal structure of (R)-[(R)-o-(1-N,N-dimethylaminoethyl)phenyl]-2,5-dimethoxyphenyl(phenyl)methanol

Abstract

The crystal structure of (R)-[(R)-o-(1-N,N-dimethylaminoethyl)phenyl]-2,5-dimethoxyphenyl(phenyl)methanol is mathematically simulated by the discrete modeling of molecular packings. A complete set of possible model variants is analyzed using the proposed algorithm with the aim of choosing the appropriate models that can serve as starting models for solving and refining the crystal structure from X-ray diffraction data. The crystals of the compound under investigation are monoclinic, a = 9.268(2) Å, b = 8.802(2) Å, c = 13.176(3) Å, β = 94.01(3)°, space group P2₁, and Z = 2. The structure is solved for a starting model calculated using the discrete modeling method and refined by the full-matrix least-squares procedure to R(F) = 0.037 and ωR(F ²) = 0.097.