Sulfamethoxazole salts: crystal structures, conformations and solubility
de Moura Oliveira, Carlos H.; C. de Melo, Cristiane; Doriguetto, Antonio C.; New Journal of Chemistry 43 (2019) 10250–; doi:10.1039/C9NJ00586B

data_1551261
_publ_section_title
;
 Sulfamethoxazole salts: crystal structures, conformations and solubility
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10250
_journal_paper_doi               10.1039/C9NJ00586B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C10 H12 N3 O3 S, Br'
_chemical_formula_sum            'C10 H12 Br N3 O3 S'
_chemical_formula_weight         334.19
_chemical_name_systematic        'Sulfamethoxazole bromide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-17 deposited with the CCDC.    2019-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.703(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2076(8)
_cell_length_b                   12.7070(6)
_cell_length_c                   15.2817(9)
_cell_measurement_reflns_used    11830
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.9350
_cell_measurement_theta_min      3.8030
_cell_volume                     2755.8(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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      294.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  SuperNova
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23577
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.612
_diffrn_reflns_theta_min         3.376
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0395P)^2^+4.5754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2907
_reflns_number_total             3886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00586b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1551261--1551262.cif.'
_cod_database_code               1551261
_shelx_shelxl_version_number     2017/1
_oxdiff_exptl_absorpt_empirical_full_min 0.552
_oxdiff_exptl_absorpt_empirical_full_max 4.187
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C5(H5), C8(H8), C6(H6), C2(H2)
2.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), C10(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'