Solid-State Structural Properties of Alloxazine Determined from Powder XRD Data in Conjunction with DFT-D Calculations and Solid-State NMR Spectroscopy: Unraveling the Tautomeric Identity and Pathways for Tautomeric Interconversion.
Journal
Crystal growth & design
ISSN: 1528-7483
Titre abrégé: Cryst Growth Des
Pays: United States
ID NLM: 101261892
Informations de publication
Date de publication:
05 Jan 2022
05 Jan 2022
Historique:
received:
25
09
2021
revised:
25
10
2021
entrez:
13
1
2022
pubmed:
14
1
2022
medline:
14
1
2022
Statut:
ppublish
Résumé
We report the solid-state structural properties of alloxazine, a tricyclic ring system found in many biologically important molecules, with structure determination carried out directly from powder X-ray diffraction (XRD) data. As the crystal structures containing the alloxazine and isoalloxazine tautomers both give a high-quality fit to the powder XRD data in Rietveld refinement, other techniques are required to establish the tautomeric form in the solid state. In particular, high-resolution solid-state
Identifiants
pubmed: 35024003
doi: 10.1021/acs.cgd.1c01114
pmc: PMC8739831
doi:
Types de publication
Journal Article
Langues
eng
Pagination
524-534Subventions
Organisme : Medical Research Council
ID : MR/T018372/1
Pays : United Kingdom
Informations de copyright
© 2021 The Authors. Published by American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
Références
J Am Chem Soc. 2003 Oct 8;125(40):12277-83
pubmed: 14519013
Phys Rev Lett. 2019 Apr 19;122(15):156001
pubmed: 31050513
Solid State Nucl Magn Reson. 2011 Jul;40(1):1-20
pubmed: 21612895
Chem Sci. 2017 May 1;8(5):3971-3979
pubmed: 28553539
J Phys Chem A. 2005 Mar 10;109(9):1785-94
pubmed: 16833507
J Chem Inf Comput Sci. 2004 Nov-Dec;44(6):2133-44
pubmed: 15554684
Solid State Nucl Magn Reson. 2015 Feb;65:49-63
pubmed: 25604487
Chem Commun (Camb). 2016 Jun 7;52(45):7186-204
pubmed: 27117884
Angew Chem Int Ed Engl. 2019 Dec 19;58(52):18788-18792
pubmed: 31621998
Angew Chem Int Ed Engl. 2015 Mar 23;54(13):3973-7
pubmed: 25651303
Phys Rev Lett. 2009 Feb 20;102(7):073005
pubmed: 19257665
Phys Rev B Condens Matter. 1990 Apr 15;41(11):7892-7895
pubmed: 9993096
J Phys Chem C Nanomater Interfaces. 2013 Jun 13;117(23):12258-12265
pubmed: 24386493
Acta Crystallogr B. 1990 Apr 1;46 ( Pt 2):256-62
pubmed: 2344397
J Am Chem Soc. 1986 Feb 1;108(3):490-6
pubmed: 22175467
Acta Crystallogr A. 2008 Jan;64(Pt 1):52-64
pubmed: 18156673
J Phys Condens Matter. 2017 Jul 12;29(27):273002
pubmed: 28323250
Chem Rev. 2012 Nov 14;112(11):5733-79
pubmed: 23113537
Chem Sci. 2020 Jan 2;11(8):2141-2147
pubmed: 34123303
Chem Commun (Camb). 2010 Oct 28;46(40):7572-4
pubmed: 20848020
Chemphyschem. 2004 Mar 19;5(3):414-8
pubmed: 15067883
Chem Sci. 2017 Jul 1;8(7):4926-4940
pubmed: 28959416
Magn Reson Chem. 2007 Dec;45 Suppl 1:S174-86
pubmed: 18157842
Solid State Nucl Magn Reson. 2015 Feb;65:41-8
pubmed: 25686689
Angew Chem Int Ed Engl. 2013 Dec 9;52(50):13444-8
pubmed: 24307018
J Magn Reson. 2000 Jan;142(1):97-101
pubmed: 10617439
Top Curr Chem. 2012;315:133-77
pubmed: 21952843
Angew Chem Int Ed Engl. 2000 Dec 15;39(24):4488-4491
pubmed: 11169645
J Chem Phys. 2014 May 14;140(18):18A508
pubmed: 24832316
Dalton Trans. 2020 Oct 20;49(40):13897-13916
pubmed: 33047745
Sci Adv. 2019 Jan 11;5(1):eaau3338
pubmed: 30746448
Phys Rev Lett. 1996 Oct 28;77(18):3865-3868
pubmed: 10062328
Solid State Nucl Magn Reson. 2014 Jul-Sep;61-62:15-8
pubmed: 24746715