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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-?(2) N,N')di-fluoridoboron.

ABSTRACT: 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.

SUBMITTER: Morimoto Y 

PROVIDER: S-EPMC4555381 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

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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.

Morimoto Yukio Y   Ogawa Keizo K   Uto Yoshihiro Y   Nagasawa Hideko H   Hori Hitoshi H  

Acta crystallographica. Section E, Crystallographic communications 20150829 Pt 9

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  ...[more]

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