Crystal structure of 2-debenzoyl, 2-acetoxy paclitaxel (Taxol): Conformation of the paclitaxel side-chain

Article abstract of DOI:10.1023/A:1016236014766

Crystals of the C2-acetate analog of paclitaxel, grown from a mixture of isopropyl alcohol and methanol, belong to the space group P2₁ with a = 9.058(3), b = 18.306(5), c = 15.043(1) A, β = 97.09(1)°, Z = 2, V = 2475.1(9)A³, D(calc) = 1.269 gcm^-3 and μ = 0.75 cm^-1. The structure was determined by direct methods and refined to R(E) = 0.054 and wR(F) = 0.057 for 605 variables and 3496 observed reflections. The paclitatxel side chain possesses a conformation similar to that observed in the crystal structure of docetaxel (Taxotere). A three dimensional network of hydrogen bonds is formed through solvent molecules and stabilizes the crystal lattice.