Proton tautomerism and stereoisomerism in 5-[(dimethylamino)methylidene]-4-[3/4-(trifluoromethylphenyl)amino]-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies.
Pyrih, Andrii; Łapiński, Andrzej; Zięba, Sylwia; Mizera, Adam; Lesyk, Roman; Gzella, Andrzej K.; Jaskolski, Mariusz; Acta crystallographica. Section C, Structural chemistry 79 (2023) –; doi:10.1107/S2053229623009087

data_2312321
_publ_section_title
;
 Proton tautomerism and stereoisomerism in
 5-[(dimethylamino)methylidene]-4-[3/4-(trifluoromethylphenyl)amino]-1,3-thiazol-2(5H)-ones:
 synthesis, crystal structure and spectroscopic studies.
;
_journal_coeditor_code           OJ3012
_journal_issue                   11
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623009087
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C13 H12 F3 N3 O S'
_chemical_formula_moiety         'C13 H12 F3 N3 O S'
_chemical_formula_sum            'C13 H12 F3 N3 O S'
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_chemical_melting_point_gt       559
_chemical_melting_point_lt       560
_chemical_name_systematic
5-[(Dimethylamino)methylidene]-4-{[3-(trifluoromethyl)phenyl]amino}-1,3-thiazol-2(5<i>H</i>)-one
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
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CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
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WinGX (Farrugia, 2012),
OLEX2 (Dolomanov <i>et al.</i>,  2009) and
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      130.00(10)
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'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
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_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
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;
(CrysAlis PRO; Rigaku OD, 2019)
;
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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^)+(0.0652P)^2^+3.7293P] where P=(Fo^2^+2Fc^2^)/3'
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