Crystal structure of pimecrolimus Form B, C43H68ClNO11

The crystal structure of pimecrolimus Form B has been solved and refined using synchrotron X-ray powder diffraction data optimized density functional techniques. Pimecrolimus crystallizes in the space group P 2 1 (#4) with a = 15.28864(7), b 13.31111(4), c 10.95529(5) Å, β 96.1542(3)°, V 2216.649(9) Å 3 , Z 2. Although there are an intramolecular six-ring hydrogen bond some larger chain ring patterns, is dominated by van der Waals interactions. There significant difference between conformation Rietveld-refined DFT-optimized structures one portion macrocyclic ring. weak, intermolecular interactions apparently important determining solid-state conformation. pattern included Powder Diffraction File™ (PDF®) as entry 00-066-1619. This study provides atomic coordinates to be added PDF entry.