The Crystal Structure of tert-Butyl Coumarin-3-carboxylate
I. Yavari*, H. Djahaniani and F. Nasiri
Department of Chemistry, Tarbiat Modarres University, P.O.Box 14115-175, Tehran, Iran
The crystal structure of tert-butyl coumarin-3-carboxylate has been determined. This compound crystallizes in the triclinic space group P-1 with cell parameters α = 5.8038(9) Å, b = 9.3022(16) Å, c = 12.421(2) Å, β = 97.107(5)º, V = 610.71(17) Å3, Dcalc = 1.339 mg m-3, and Z = 2. The final R value is 0.0593 for 2396 reflections. The adjacent molecules form a cyclic dimer by intermolecular hydrogen bonds of type C=O…H with their carbonyl group and the hydrogen on C(3).
Keywords: Coumarin, X-ray structure, Single crystal, Hydrogen bond