2,3-Dihydro-1,3-benzothiazol-2-iminium monohydrogen sulfate and 2-iminio-2,3-dihydro-1,3-benzothiazole-6-sulfonate: a combined structural and theoretical study
Kruszynski, Rafal; Trzesowska-Kruszynska, Agata; Acta Crystallographica Section C 65 (2009) o624–o629; doi:10.1107/S0108270109045673

data_2017459
_publ_section_title
;
 2,3-Dihydro-1,3-benzothiazol-2-iminium monohydrogen sulfate and
 2-iminio-2,3-dihydro-1,3-benzothiazole-6-sulfonate: a combined
 structural and theoretical study
;
_journal_coeditor_code           UK3015
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o624
_journal_page_last               o629
_journal_paper_doi               10.1107/S0108270109045673
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H7 N2 S +, H S O4 -'
_chemical_formula_moiety         'C7 H7 N2 S +, H O4 S -'
_chemical_formula_sum            'C7 H8 N2 O4 S2'
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_chemical_name_systematic
;
2,3-dihydro-1,3-benzothiazol-2-iminium monohydrogen sulfate
;
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_atom_sites_solution_secondary   direct
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;
XP in SHELXTL/PC (Sheldrick, 2008) and
ORTEP-3 (Version 1.062; Farrugia, 1997)
;
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;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
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_diffrn_ambient_temperature      291.0(3)
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;
(X-RED; Stoe & Cie, 1999)
;
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_refine_diff_density_min         -0.437
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.4404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0897
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_reflns_threshold_expression     >2sigma(I)
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_cod_database_fobs_code          2017459