Conformers of 2-(2,6-dimethoxyphenyl)-4h-1-benzopyran-4-one (2',6'-dimethoxyflavone) and its Solvates With Formic and Propionic Acids
(1991) Societes Chimiques Belges. Bulletin — Vol. 100, n° 4, p. 329-337 (1991)
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- (1): C-17H14O4, Mr = 282.30, triclinic, P-1, a = 10.509(2), b = 13.448(1), c = 17.061(2)angstrom, alpha = 67.24(1), beta = 107.72(2), gamma = 103.59(1)-degrees, V = 2099.0(5)angstrom(3), Z = 6, (3 independent molecules), Dx = 1.34 g.cm-3, CuK-alpha, lambda = 1.54178 angstrom, mu = 7.98 cm-1, F(000) = 888, T = 291K, R = 0.052 for 5178 observed reflections. (2): C-17H14O.CH2O2, Mr = 328.32, orthorhombic, P2(1)2(1)2(1), a = 23.614(8), b = 4.691(1), c = 14.327(4) angstrom, V = 1587.1(8) angstrom-3, Z = 4, Dx = 1.37 g.cm-3, CuK-alpha, lambda = 1.54178 angstrom, mu = 8.79cm-1, F(000) = 688, T = 291K, R = 0.074 for 2038 observed reflections. (3): C-17H14O4.C3H6O, Mr = 356.37, triclinic, P-1, a = 7.596(3), b = 9.624(5), c = 13.122(2) angstrom, alpha = 91.54(3), beta = 100.26(3), gamma = 76.30(4)-degrees, V = 916.9(6) angstrom-3, Z = 2, Dx = 1.29 g.cm-3, MoK-alpha, lambda = 0.71069 angstrom, mu = 1.03cm-1, F(000) = 376, T = 291K, R = 0.053 for 1959 observed reflections. In the non-solvated molecule (1), the three independent molecules in the unit cell differ only by the dihedral angle between the benzopyrone and the phenyl ring, 68(1), 86(1) and 84(1)-degrees respectively. For the formic (2) and propionic acid (3) solvates, the dihedral angle between the heterocycle and the phenyl ring are 80(1) and 64(1)-degrees respectively. In the two solvates the hydrogen bonding involving the carbonyl oxygen is alike. It may be thus concluded that this hydrogen bond has no effect on the conformation of 2',6'-dimethoxyflavone.
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Tinant, B., Declercq, J.-P., Wallet, JC., Gaydou, EM., & Baldy, A. (1991). Conformers of 2-(2,6-dimethoxyphenyl)-4h-1-benzopyran-4-one (2′,6′-dimethoxyflavone) and its Solvates With Formic and Propionic Acids. Societes Chimiques Belges. Bulletin, 100(4), 329-337. https://doi.org/10.1002/bscb.19911000406 (Original work published 1991)