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_2022663
_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          'C7 H14 N3 O +, C7 H7 O3 S -, H2 O'
_chemical_formula_moiety         'C7 H14 N3 O +, C7 H7 O3 S -, H2 O'
_chemical_formula_sum            'C14 H23 N3 O5 S'
_chemical_formula_weight         345.41
_chemical_name_common
;
2-Amino-8-oxa-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylate monohydrate
;
_chemical_name_systematic
;
2-Amino-8-oxa-1,5-diazaspiro[4.5]dec-1-en-5-ium
4-methylbenzenesulfonate monohydrate
;
_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   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.0220(10)
_cell_angle_gamma                90
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_cell_length_b                   6.3857(4)
_cell_length_c                   34.166(2)
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    120
_cell_measurement_theta_max      35.35
_cell_measurement_theta_min      2.51
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_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)
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_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
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -55
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.279
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.11
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_refine_diff_density_min         -0.673
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_refine_ls_number_reflns         7804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0100P)^2^+2.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                6412
_reflns_number_total             7804
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           7H2O
_cod_original_cell_volume        1681.33(18)
_cod_database_code               2022663
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              4307
_shelx_res_checksum              48172
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