Structural motifs in salts of sulfathiazole: implications for design of salt forms in pharmaceuticals APIs
Seaton, Colin C.; Thomas, Rayan R.; Essifaow, Eman A. A.; Nauha, Elisa; Munshi, Tasnim; Scowen, Ian J.; CrystEngComm 20 (2018) 3428–; doi:10.1039/C8CE00606G

data_7230749
_publ_section_title
;
 Structural motifs in salts of sulfathiazole: implications for design of
 salt forms in pharmaceuticals APIs
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3428
_journal_paper_doi               10.1039/C8CE00606G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C9 H10 N3 O2 S2, C6 H5 O3 S'
_chemical_formula_sum            'C15 H15 N3 O5 S3'
_chemical_formula_weight         413.48
_chemical_name_common            'Sulfathiazoium besilate'
_chemical_name_systematic
;
4-(1,3-thiazol-2(3H)-ylidenesulfamoyl)anilinium benzenesulfonate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-15 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.4964(13)
_cell_length_b                   8.1448(3)
_cell_length_c                   15.5302(7)
_cell_measurement_reflns_used    5771
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.30
_cell_measurement_theta_min      2.60
_cell_volume                     3604.5(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            85436
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.429
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (1996) SADABS. University of Gottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0366P)^2^+5.5171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2768
_reflns_number_total             4115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00606g2.cif
_cod_data_source_block           rrt_i9_10
_cod_depositor_comments
'Adding full bibliography for 7230749--7230753.cif.'
_cod_database_code               7230749
_olex2_refinement_description
;
1. Others
 Sof(H1B)=Sof(H2AA)=Sof(C0AA)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C8)=
 Sof(H8)=1-FVAR(1)
 Sof(H1A)=Sof(C1AA)=Sof(C2AA)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=
 Sof(H2)=FVAR(1)
;
_shelx_res_checksum              40800
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'