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_2022661
_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          'C8 H16 N3 +, C7 H7 O3 S -'
_chemical_formula_moiety         'C8 H16 N3 +, C7 H7 O3 S -'
_chemical_formula_sum            'C15 H23 N3 O3 S'
_chemical_formula_weight         325.42
_chemical_name_common
;
2-Amino-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylate
;
_chemical_name_systematic
;
2-Amino-1,5-diazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.403(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1202(3)
_cell_length_b                   25.2130(10)
_cell_length_c                   10.5669(4)
_cell_measurement_reflns_used    8847
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      37.68
_cell_measurement_theta_min      2.58
_cell_volume                     1564.20(12)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
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SAINT (Bruker, 2013)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
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;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON CCD detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         37.854
_diffrn_reflns_theta_min         2.165
_diffrn_source_current           1.4
_diffrn_source_power             0.07
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_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.5904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.58
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         8355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.4847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                6080
_reflns_number_total             8355
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.989
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