<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_2020019
_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 H18.41 N2 O2 S, C2 H3.59 O2'
_chemical_formula_moiety         'C15 H18.41 N2 O2 S, C2 H3.59 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
_audit_creation_method           SHELXL2013
_cell_angle_alpha                101.185(3)
_cell_angle_beta                 90.964(3)
_cell_angle_gamma                114.909(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9881(12)
_cell_length_b                   8.9052(13)
_cell_length_c                   14.053(3)
_cell_measurement_reflns_used    2497
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.198
_cell_measurement_theta_min      2.682
_cell_volume                     884.0(3)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_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  0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13305
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.737
_diffrn_reflns_theta_min         2.586
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5046
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0706P)^2^+0.1843P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                4007
_reflns_number_total             5046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3199sup1.cif
_cod_data_source_block           1_at_200K
_cod_database_code               2020019
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              15627
_shelx_res_checksum              32398
_shelxl_version_number           20.13
_cod_database_fobs_code 2020019