Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of <i>O</i>-tosylation of β-(benzimidazol-1-yl)propioamidoxime
Kayukova, Lyudmila A.; Vologzhanina, Anna V.; Yergaliyeva, Elmira M.; Baitursynova, Gulnur P.; Shulgau, Zarina T.; Sergazy, Shynggys; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622008464

data_2022666
_publ_section_title
;
 Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium
 tosylates and the product of <i>O</i>-tosylation of
 \b-(benzimidazol-1-yl)propioamidoxime
;
_journal_coeditor_code           ZO3026
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622008464
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C17 H18 N4 O3 S'
_chemical_formula_moiety         'C17 H18 N4 O3 S'
_chemical_formula_sum            'C17 H18 N4 O3 S'
_chemical_formula_weight         358.41
_chemical_name_common
;
3-(1<i>H</i>-Benzimidazol-1-yl)-<i>N</i>'-(tosyloxy)propanimidamide
;
_chemical_name_systematic
3-(1<i>H</i>-1,3-benzimidazol-1-yl)-<i>N</i>'-{[(4-methylbenzene)sulfonyl]oxy}propanimidamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.131(4)
_cell_angle_gamma                90
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_cell_length_b                   19.127(2)
_cell_length_c                   8.8414(10)
_cell_measurement_reflns_used    3471
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.20
_cell_volume                     1786.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
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SAINT (Bruker, 2013)
;
_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II Photon CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.463
_diffrn_reflns_theta_min         1.928
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7461
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1099
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_reflns_threshold_expression     'I > 2\s(I)'
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