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Morimoto Y, Ogawa K, Uto Y, et al. 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. Acta Crystallogr E Crystallogr Commun. 2015;71:o694-5doi: 10.1107/S2056989015015789.
Morimoto, Y., Ogawa, K., Uto, Y., Nagasawa, H., & Hori, H. (2015). 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. Acta crystallographica. Section E, Crystallographic communications, 71o694-5. https://doi.org/10.1107/S2056989015015789
Morimoto, Yukio, et al. "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." Acta crystallographica. Section E, Crystallographic communications vol. 71 (2015): o694-5. doi: https://doi.org/10.1107/S2056989015015789
Morimoto Y, Ogawa K, Uto Y, Nagasawa H, Hori H. 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. Acta Crystallogr E Crystallogr Commun. 2015 Aug 29;71:o694-5. doi: 10.1107/S2056989015015789. eCollection 2015 Sep 01. PMID: 26396909; PMCID: PMC4555381.
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Acta Crystallogr E Crystallogr Commun. 2015 Aug 29;71:o694-5. doi: 10.1107/S2056989015015789. eCollection 2015 Sep 01.

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.

Acta crystallographica. Section E, Crystallographic communications

Yukio Morimoto, Keizo Ogawa, Yoshihiro Uto, Hideko Nagasawa, Hitoshi Hori

Affiliations

  1. Research Reactor Institute, Kyoto University, 2-1 Asashiro-Nishi, Kumatori, Osaka 590-0494, Japan.
  2. Nihon University Junior College, 7-24-1 Narashinodai, Funabashi, Chiba 274-8501, Japan.
  3. Department of Engineering, The University of Tokushima, Minami-Josanjima, Tokushima 770-8506, Japan.
  4. Laboratory of Pharmaceutical & Medicinal Chemistry, Gifu Pharmaceutical University, 1-25-4 Daigakunishi, Gifu, 501-1196, Japan.
  5. Niigata University of Pharmacy and Applied Life Sciences, 265-1 Higashijima, Akiha-ku, Niigata 956-8603, Japan.

PMID: 26396909 PMCID: PMC4555381 DOI: 10.1107/S2056989015015789

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.

Keywords: boron neutron capture therapy (BNCT); boron tracedrug; crystal structure

References

  1. Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22 - PubMed
  2. Anticancer Res. 2010 Sep;30(9):3233-42 - PubMed
  3. Anticancer Res. 2011 Jul;31(7):2477-81 - PubMed
  4. Anticancer Res. 2012 Jun;32(6):2235-9 - PubMed

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