Synthesis, crystal structure and Hirshfeld surface analysis of sulfamethoxazolium methylsulfate monohydrate
Moroni, Aldana B.; Bottoso, Tiago; Lionello, Diego F.; Vega, Daniel R.; Kaufman, Teodoro S.; Calvo, Natalia L.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024009204

data_2023259
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 sulfamethoxazolium methylsulfate monohydrate
;
_journal_coeditor_code           EX2088
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024009204
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C10 H12 N3 O3 S +, C H3 O4 S -, H2 O'
_chemical_formula_moiety         'C10 H12 N3 O3 S +, C H3 O4 S -, H2 O'
_chemical_formula_sum            'C11 H17 N3 O8 S2'
_chemical_formula_weight         383.39
_chemical_name_common
;
Sulfamethoxazolium methyl sulfate monohydrate
;
_chemical_name_systematic
;
4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]anilinium methyl sulfate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                84.722(6)
_cell_angle_beta                 78.442(5)
_cell_angle_gamma                81.940(5)
_cell_formula_units_Z            2
_cell_length_a                   5.8838(8)
_cell_length_b                   11.6532(15)
_cell_length_c                   12.3276(16)
_cell_measurement_reflns_used    1942
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.1537
_cell_measurement_theta_min      2.2773
_cell_volume                     818.14(19)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX4 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
<i>POV-RAY</i> (Cason, 2004), Mercury (Macrae <i>et al.</i>,
2020), PLATON (Spek,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010),
WinGX (Farrugia, 2012), PLATON (Spek, 2020), SHELXS97
(Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         3.381
_diffrn_source                   'Sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       needle
_exptl_crystal_F_000             400
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0142P)^2^+1.0486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2716
_reflns_number_total             3318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2088.cif
_cod_data_source_block           I
_cod_database_code               2023259
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              7857
_shelx_res_checksum              40464