Crystal Structure of a Pyrrolyl-Substituted 4-Trifluoromethylcoumarin

Tomoyoshi FUKAGAWA; Noriko KITAMURA; Shigeru KOHTANI; Soh-ichi KITOH; Ko-Ki KUNIMOTO; Ryoichi NAKAGAKI

doi:10.2116/analscix.22.x189

Part 7

Crystal Structure of a Pyrrolyl-Substituted 4-Trifluoromethylcoumarin

Tomoyoshi FUKAGAWA, Noriko KITAMURA, Shigeru KOHTANI, Soh-ichi KITOH, Ko-Ki KUNIMOTO, Ryoichi NAKAGAKI

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JOURNAL FREE ACCESS

2006 Volume 22 Pages x189-x190

DOI https://doi.org/10.2116/analscix.22.x189

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Abstract

Crystal Structure of 7-(1H-pyrrol-1-yl)-4-trifluoromethyl-2H-1-benzopyran-2-one has been determined by X-ray diffraction. The crystal, C₁₄H₈NO₂F₃, belongs to space group P2₁/n with cell dimensions of a = 10.201(6)Å, b = 8.481(8)Å, c = 13.864(8)Å, β = 109.75(2)°. The final R value is 0.041 for 2602 reflections (I > 2.00 σ(I)). The coumarin and the pyrrole moieties are almost coplanar. The dihedral angle between the least-squares planes of the aromatic ring and the pyrrolyl group is 6.98(4)°.

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