Thermal-induced transformation of glutamic acid to pyroglutamic acid and self-cocrystallization: a charge–density analysis
Akram, Sehrish; Mehmood, Arshad; Noureen, Sajida; Ahmed, Maqsood; Acta Crystallographica Section C Structural Chemistry 78 (2022) –; doi:10.1107/S2053229621013607

data_2022512
_publ_section_title
;
 Thermal-induced transformation of glutamic acid to pyroglutamic acid and
 self-cocrystallization: a charge--density analysis
;
_journal_coeditor_code           EF3024
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229621013607
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C5 H7 N O3, C5 H9 N O4, H2 O'
_chemical_formula_moiety         'C5 H7 N O3, C5 H9 N O4, H2 O'
_chemical_formula_sum            'C10 H18 N2 O8'
_chemical_formula_weight         294.263
_chemical_name_common
;
Glutamic acid--pyroglutamic acid--water (1/1/1)
;
_chemical_name_systematic
;
2-Aminopentanedioic acid--5-oxopyrrolidine-2-carboxylic acid--water (1/1/1)
;
_space_group_crystal_system      monoclinic
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
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SAINT (Bruker, 2016)
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SAINT (Bruker, 2016)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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olex2.refine (Bourhis <i>et al.</i>,  2015)
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SHELXT2018 (Sheldrick, 2015)
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Bruker D8 Venture
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(SADABS; Bruker, 2016; Krause <i>et al.</i>,  2015)
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Flack (1983)
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'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.2123P] where P=(Fo^2^+2Fc^2^)/3'
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