<i>N</i>-(6-Methylpyridin-2-yl)mesitylenesulfonamide and acetic acid ‒ a salt, a cocrystal or both?
Pan, Fangfang; Kalf, Irmgard; Englert, Ulli; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615012826

data_2020018
_publ_section_title
;
 <i>N</i>-(6-Methylpyridin-2-yl)mesitylenesulfonamide and acetic acid -- a
 salt, a cocrystal or both?
;
_journal_coeditor_code           FN3199
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615012826
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H18.37 N2 O2 S, C2 H3.63 O2'
_chemical_formula_moiety         'C15 H18.37 N2 O2 S, C2 H3.63 O2'
_chemical_formula_sum            'C17 H22 N2 O4 S'
_chemical_formula_weight         350.42
_chemical_name_common
;
<i>N</i>-(6-Methylpyridin-2-yl)mesitylenesulfonamide--acetic acid (1/1)
;
_chemical_name_systematic
;
2,4,6-Trimethyl-<i>N</i>-(6-methylpyridin-2-yl)benzenesulfonamide; acetic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                101.2458(12)
_cell_angle_beta                 90.5899(12)
_cell_angle_gamma                115.4199(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9551(7)
_cell_length_b                   8.8780(8)
_cell_length_c                   13.9793(12)
_cell_measurement_reflns_used    4063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.70
_cell_volume                     869.65(13)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12172
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.498
_diffrn_reflns_theta_min         2.604
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0603P)^2^+0.3142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                4211
_reflns_number_total             4746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3199sup1.cif
_cod_data_source_block           1_at_100K
_cod_database_code               2020018
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              46017
_shelx_res_checksum              12935
_shelxl_version_number           .2013
_cod_database_fobs_code 2020018