Crystal structure of (2-{[3,5-bis­(1,1-di­methyl­eth­yl)-4-hy­droxy­phen­yl](5-methyl-2H-pyrrol-2-yl­idene)meth­yl}-5-methyl-1H-pyrrolido-κ(2) N,N′)di­fluoridoboron

The title compound, C(25)H(31)BF(2)N(2)O, is a potential boron tracedrug in boron neutron capture therapy (BNCT), in which the B atom adopts a distorted BN(2)F(2) tetra­hedral geometry: it is soluble in dimethyl sulfoxide, di­methyl­formamide and methanol. The pyrrolyl­idene­methyl­pyrrole triple fu...

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Autores principales: Morimoto, Yukio, Ogawa, Keizo, Uto, Yoshihiro, Nagasawa, Hideko, Hori, Hitoshi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Data Reports
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4555381/
https://www.ncbi.nlm.nih.gov/pubmed/26396909
http://dx.doi.org/10.1107/S2056989015015789
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author Morimoto, Yukio
Ogawa, Keizo
Uto, Yoshihiro
Nagasawa, Hideko
Hori, Hitoshi
author_facet Morimoto, Yukio
Ogawa, Keizo
Uto, Yoshihiro
Nagasawa, Hideko
Hori, Hitoshi
author_sort Morimoto, Yukio
collection PubMed
description The title compound, C(25)H(31)BF(2)N(2)O, is a potential boron tracedrug in boron neutron capture therapy (BNCT), in which the B atom adopts a distorted BN(2)F(2) tetra­hedral geometry: it is soluble in dimethyl sulfoxide, di­methyl­formamide and methanol. The pyrrolyl­idene­methyl­pyrrole 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 inter­actions generate R (2) (2)(22) loops.
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spelling pubmed-45553812015-09-22 Crystal structure of (2-{[3,5-bis­(1,1-di­methyl­eth­yl)-4-hy­droxy­phen­yl](5-methyl-2H-pyrrol-2-yl­idene)meth­yl}-5-methyl-1H-pyrrolido-κ(2) N,N′)di­fluoridoboron Morimoto, Yukio Ogawa, Keizo Uto, Yoshihiro Nagasawa, Hideko Hori, Hitoshi Acta Crystallogr E Crystallogr Commun Data Reports The title compound, C(25)H(31)BF(2)N(2)O, is a potential boron tracedrug in boron neutron capture therapy (BNCT), in which the B atom adopts a distorted BN(2)F(2) tetra­hedral geometry: it is soluble in dimethyl sulfoxide, di­methyl­formamide and methanol. The pyrrolyl­idene­methyl­pyrrole 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 inter­actions generate R (2) (2)(22) loops. International Union of Crystallography 2015-08-29 /pmc/articles/PMC4555381/ /pubmed/26396909 http://dx.doi.org/10.1107/S2056989015015789 Text en © Morimoto et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Data Reports
Morimoto, Yukio
Ogawa, Keizo
Uto, Yoshihiro
Nagasawa, Hideko
Hori, Hitoshi
Crystal structure of (2-{[3,5-bis­(1,1-di­methyl­eth­yl)-4-hy­droxy­phen­yl](5-methyl-2H-pyrrol-2-yl­idene)meth­yl}-5-methyl-1H-pyrrolido-κ(2) N,N′)di­fluoridoboron
title Crystal structure of (2-{[3,5-bis­(1,1-di­methyl­eth­yl)-4-hy­droxy­phen­yl](5-methyl-2H-pyrrol-2-yl­idene)meth­yl}-5-methyl-1H-pyrrolido-κ(2) N,N′)di­fluoridoboron
title_full Crystal structure of (2-{[3,5-bis­(1,1-di­methyl­eth­yl)-4-hy­droxy­phen­yl](5-methyl-2H-pyrrol-2-yl­idene)meth­yl}-5-methyl-1H-pyrrolido-κ(2) N,N′)di­fluoridoboron
title_fullStr Crystal structure of (2-{[3,5-bis­(1,1-di­methyl­eth­yl)-4-hy­droxy­phen­yl](5-methyl-2H-pyrrol-2-yl­idene)meth­yl}-5-methyl-1H-pyrrolido-κ(2) N,N′)di­fluoridoboron
title_full_unstemmed Crystal structure of (2-{[3,5-bis­(1,1-di­methyl­eth­yl)-4-hy­droxy­phen­yl](5-methyl-2H-pyrrol-2-yl­idene)meth­yl}-5-methyl-1H-pyrrolido-κ(2) N,N′)di­fluoridoboron
title_short Crystal structure of (2-{[3,5-bis­(1,1-di­methyl­eth­yl)-4-hy­droxy­phen­yl](5-methyl-2H-pyrrol-2-yl­idene)meth­yl}-5-methyl-1H-pyrrolido-κ(2) N,N′)di­fluoridoboron
title_sort crystal structure of (2-{[3,5-bis­(1,1-di­methyl­eth­yl)-4-hy­droxy­phen­yl](5-methyl-2h-pyrrol-2-yl­idene)meth­yl}-5-methyl-1h-pyrrolido-κ(2) n,n′)di­fluoridoboron
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4555381/
https://www.ncbi.nlm.nih.gov/pubmed/26396909
http://dx.doi.org/10.1107/S2056989015015789
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