Synthesis, structure and sulfonamide–sulfonimide tautomerism of sulfonamide–1,2,4-triazine derivatives
Branowska, Danuta; Wysocki, Waldemar; Wolińska, Ewa; Koc, Karolina; Stańska, Katarzyna; Mirosław, Barbara; Karczmarzyk, Zbigniew; Acta Crystallographica Section C Structural Chemistry 78 (2022) –; doi:10.1107/S2053229622007781

data_2022650
_publ_section_title
;
 Synthesis, structure and sulfonamide--sulfonimide tautomerism of
 sulfonamide--1,2,4-triazine derivatives
;
_journal_coeditor_code           EF3031
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229622007781
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C21 H15 Br N4 O2 S'
_chemical_formula_moiety         'C21 H15 Br N4 O2 S'
_chemical_formula_sum            'C21 H15 Br N4 O2 S'
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_chemical_name_systematic
4-Bromo-<i>N</i>-(5,6-diphenyl-2<i>H</i>-1,2,4-triazin-3-ylidene)benzenesulfonamide
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS2013 (Sheldrick, 2008)
;
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'Agilent SuperNova Single Source diffractometer with an Atlas detector'
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.294
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'sealed X-ray tube'
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;
(CrysAlis PRO; Agilent, 2014)
;
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_exptl_crystal_size_mid          0.10
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_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+2.6148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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