Acta Crystallographica Section B

Structural Science

Volume 59, Part 1 (February 2003)

research papers

Acta Cryst. (2003). B59, 149-155 [ doi:10.1107/S0108768102022760 ]

Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-O,O'-dimethyldopamine

S. Ohba and Y. Ito

Abstract: [2+2]Photodimerization of the title compound, C₁₉H₂₀ClNO₃, has been observed in situ by single-crystal X-ray diffraction. Pairs of monomers related by centers of symmetry have parallel C=C bonds at a CC distance of 4.155 (17) Å. Irradiation of a single crystal with a mercury lamp achieves 100% conversion to the dimer. Redetermination of the structure during the course of the reaction revealed a linear correlation between the percent conversion to the dimer and the decrease in the cell volume. The displacement parameters for the pure dimer structure are substantially smaller than those for the pure monomer structure. The dimerization reaction is also induced by irradiation with X-rays, the induction being stronger with Cu K [alpha] than with Mo K [alpha] radiation.

Keywords: 4-chlorocinnamoyl-O,O'-dimethyldopamine; photodimerization; single-crystal X-ray diffraction.


	Structure factor file (CIF format) (154.7 kbytes) Contains datablock Ia

	Structure factor file (CIF format) (199.3 kbytes) Contains datablock Ib

	Structure factor file (CIF format) (193.1 kbytes) Contains datablock II

	Structure factor file (CIF format) (200.8 kbytes) Contains datablock Ic

	Structure factor file (CIF format) (200.5 kbytes) Contains datablock Id

	Structure factor file (CIF format) (200.1 kbytes) Contains datablock Ie

	Structure factor file (CIF format) (199.8 kbytes) Contains datablock If

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