Abstract
The crystal and molecular structure of the antimalarial compound 5,7-methoxy-8-(3-methyl-1-buten-3-ol)-coumarin, C16H18O5, M r = 290.3 Da, has been determined from X-ray diffraction data. The material crystallizes in the monoclinic space group P21/c with 4 molecules per unit cell of dimensions a = 8.9044(9), b = 17.623(1), c = 10.175(1) A, β = 113.97(1)°, crystal density D c = 1.322 g/cm3. The structure was determined using direct methods and refined by full-matrix least squares to a conventional R index of 0.066 for 2416 measured reflections and 206 parameters.The coumarin ring system is almost planar with the methoxy C atoms rotated slightly out of the coumarin mean plane. Apart from the terminal CH3 groups C(12) and C(13), which are 1.184(3) A above and −1.315(3) A below the plane, the 3-methyl-1-buten-3-ol substituent is planar (rms deviation 0.009 A) making an angle of 6.31(7)° with the phenyl ring. One intermolecular hydrogen bond is present in the crystal structure between O(5)–HO(5) and the symmetry related O(2′) oxygen, generated by the symmetry operation (x, 1/2 – y, −1/2 + z).
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