Pseudopolymorphs of chelidamic acid and its dimethyl ester
Tutughamiarso, Maya; Pisternick, Thorsten; Egert, Ernst; Acta Crystallographica Section C 68 (2012) o344–o350; doi:10.1107/S0108270112031691

data_2018601
_publ_section_title
;
 Pseudopolymorphs of chelidamic acid and its dimethyl ester
;
_journal_coeditor_code           EG3095
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o344
_journal_page_last               o350
_journal_paper_doi               10.1107/S0108270112031691
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C2 H8 N +, C7 H4 N O5 -'
_chemical_formula_moiety         'C2 H8 N +, C7 H4 N O5 -'
_chemical_formula_sum            'C9 H12 N2 O5'
_chemical_formula_weight         228.20
_chemical_name_common            'dimethylammonium chelidamate'
_chemical_name_systematic
;
dimethylammonium 6-carboxy-4-hydroxypyridine-2-carboxylate
;
_space_group_IT_number           2
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_cell_length_b                   11.1416(12)
_cell_length_c                   14.3584(15)
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_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
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'Mercury (Macrae <i>et al.</i>, 2008) and XP (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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