title: 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.
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.
authors.affiliation: Research Reactor Institute, Kyoto University, 2-1 Asashiro-Nishi, Kumatori, Osaka 590-0494, Japan.
authors.forename: Yukio
authors.initials: Y
authors.lastname: Morimoto
authors.affiliation: Nihon University Junior College, 7-24-1 Narashinodai, Funabashi, Chiba 274-8501, Japan.
authors.forename: Keizo
authors.initials: K
authors.lastname: Ogawa
authors.affiliation: Department of Engineering, The University of Tokushima, Minami-Josanjima, Tokushima 770-8506, Japan.
authors.forename: Yoshihiro
authors.initials: Y
authors.lastname: Uto
authors.affiliation: Laboratory of Pharmaceutical & Medicinal Chemistry, Gifu Pharmaceutical University, 1-25-4 Daigakunishi, Gifu, 501-1196, Japan.
authors.forename: Hideko
authors.initials: H
authors.lastname: Nagasawa
authors.affiliation: Niigata University of Pharmacy and Applied Life Sciences, 265-1 Higashijima, Akiha-ku, Niigata 956-8603, Japan.
authors.forename: Hitoshi
authors.initials: H
authors.lastname: Hori
keywords: boron neutron capture therapy (BNCT); boron tracedrug; crystal structure