Crystal structure of (2-{[3,5-bis-(1,1-di-methyl-eth-yl)-4-hy-droxy-phen-yl](5-methyl-2H-pyrrol-2-yl-idene)meth-yl}-5-methyl-1H-pyrrolido-κ(2) N,N')di-fluoridoboron

The title compound, C25H31BF2N2O, is a potential boron tracedrug in boron neutron capture therapy (BNCT), in which the B atom adopts a distorted BN2F2 tetra-hedral geometry: it is soluble in dimethyl sulfoxide, di-methyl-formamide and methanol. The pyrrolyl-idene-methyl-pyrrole triple fused ring sys...

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Veröffentlicht in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2015-09, Vol.71 (Pt 9), p.o694-o695
Hauptverfasser: Morimoto, Yukio, Ogawa, Keizo, Uto, Yoshihiro, Nagasawa, Hideko, Hori, Hitoshi
Format: Artikel
Sprache:eng
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Zusammenfassung:The title compound, C25H31BF2N2O, is a potential boron tracedrug in boron neutron capture therapy (BNCT), in which the B atom adopts a distorted BN2F2 tetra-hedral geometry: it is soluble in dimethyl sulfoxide, di-methyl-formamide and methanol. The pyrrolyl-idene-methyl-pyrrole triple fused ring system is almost planar (r.m.s. deviation = 0.031 Å) and subtends a dihedral angle of 47.09 (5)° with the plane of the pendant phenol ring. The phenol -OH group is blocked from forming hydrogen bonds by the adjacent bulky tert-butyl groups. In the crystal, inversion dimers linked by pairs of very weak C-H⋯F inter-actions generate R 2 (2)(22) loops.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989015015789