2-Oxo-2H-chromen-3-yl benzoate
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In the title compound, C16H10O4, the dihedral angle between the coumarin ring system (r.m.s. deviation = 0.015 Å) and the benzoate group is 83.58 (9)°, which compares to a value of 81.8° obtained from a DFT calculation at the B3LYP/6–311 G(d,p) level. In the crystal, C—O...π and C—H...π interactions and aromatic π–π [Cg...Cg= 3.7214 (14) and 3.7059 (14) Å] stacking generate a three-dimensional network.
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2015 ◽
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pp. o937-o938
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