CRYSTAL AND MOLECULAR-STRUCTURE OF THE CHIRAL COMPOUND UTYLOXY)PHENYL-4-(2-PROPENYLOXY)-BENZOATE,C21H24O4

The enantiomeric [(S)-(-)-MBP3B] and the racemic form [(+/-)-MBP3B] of the title compound with the formula C3H5O-C6H4-CO2-C6H4-OC5H11 were s tudied by single crystal analysis at room temperature. (S)-(-)-MBP3B c rystallizes in the orthorhombic space group P2(1)2(1)2(1) with a = 7.8 35(3) angstrom, b = 11.093(6) angstrom, c = 44.820(3) angstrom and 8 m olecules per unit cell. The structure was determined from 966 reflecti ons with intensities > 3sigma. The refinement with isotropic temperatu re factors leads to R = 0.094. The crystals of the racemic form are mo noclinic, space group P2(1)/a with a = 7.899(5) angstrom, b = 11.046(6 ) angstrom, c = 22.845(12) angstrom, beta = 99.28(3)-degrees, Z = 4.12 36 diffractometer data (I > 3sigma) were refined by least-squares meth ods with anisotropic temperature factors for the non-H atoms to R = 0. 070. The packing arrangement for both forms shows a layer-like structu re with very similar packing coefficients, k = 0.7085 for the pure ena ntiomer and k = 0.7014 for the racemic form.