Crystal and molecular structure of the chiral compound 4–(2–methylbutyloxy)phenyl–4–(2‐propenyloxy)‐benzoate, C21H24O4

Abstract

AbstractThe enantiomeric [(S)‐(–)‐MBP3B] and the racemic form [(±)‐MBP3B] of the title compound with the formula C3H5O–C6H4–CO2–C6H4–OC5H11 were studied by single crystal analysis at room temperature.(S)‐(–)‐MBP3B crystallizes in the orthorhombic space group P212121 with a = 7.835(3) Å, b = 11.093(6) Å, c = 44.820(3) Å and 8 molecules per unit cell. The structure was determined from 966 reflections with intensities > 3σ. The refinement with isotropic temperature factors leads to R = 0.094.The crystals of the racemic form are monoclinic, space group P21/a with a = 7.899(5) Å, b = 11.046(6) Å, c = 22.845(12) Å, β = 99.28(3)°, Z = 4.1236 diffractometer data (I > 3σ) were refined by least‐squares methods with anisotropic temperature factors for the non‐H atoms to R = 0.070.The packing arrangement for both forms shows a layer‐like structure with very similar packing coefficients, k = 0.7085 for the pure enantiomer and k = 0.7014 for the racemic form.