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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 Y, Ogawa K, Uto Y, Nagasawa H, Hori H - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: Research Reactor Institute, Kyoto University, 2-1 Asashiro-Nishi, Kumatori, Osaka 590-0494, Japan.

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.

No MeSH data available.


Related in: MedlinePlus

Molecular structure of the compound. Displacement ellipsoids are shown at the 50% probability level. H atoms are depicted as small spheres of arbitrary radius.
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Fap1: Molecular structure of the compound. Displacement ellipsoids are shown at the 50% probability level. H atoms are depicted as small spheres of arbitrary radius.


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 Y, Ogawa K, Uto Y, Nagasawa H, Hori H - Acta Crystallogr E Crystallogr Commun (2015)

Molecular structure of the compound. Displacement ellipsoids are shown at the 50% probability level. H atoms are depicted as small spheres of arbitrary radius.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4555381&req=5

Fap1: Molecular structure of the compound. Displacement ellipsoids are shown at the 50% probability level. H atoms are depicted as small spheres of arbitrary radius.
Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: Research Reactor Institute, Kyoto University, 2-1 Asashiro-Nishi, Kumatori, Osaka 590-0494, Japan.

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.

No MeSH data available.


Related in: MedlinePlus