A new polymorph of <i>N</i>-(6-methylpyridin-2-yl)mesitylenesulfonamide
Pan, Fangfang; Englert, Ulli; Acta Crystallographica Section C 69 (2013) 1217–1220; doi:10.1107/S0108270113025936

data_2019215
_publ_section_title
;
 A new polymorph of <i>N</i>-(6-methylpyridin-2-yl)mesitylenesulfonamide
;
_journal_coeditor_code           FM3002
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1217
_journal_page_last               1220
_journal_paper_doi               10.1107/S0108270113025936
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H18 N2 O2 S'
_chemical_formula_moiety         'C15 H18 N2 O2 S'
_chemical_formula_sum            'C15 H18 N2 O2 S'
_chemical_formula_weight         290.37
_chemical_name_common
;
<i>N</i>-(6-Methylpyridin-2-yl)mesitylenesulfonamide
;
_chemical_name_systematic
;
2-Methyl-6-{[(2,4,6-trimethylbenzene)sulfonyl]azanidyl}pyridin-1-ium
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                86.829(3)
_cell_angle_beta                 81.600(3)
_cell_angle_gamma                67.124(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9753(11)
_cell_length_b                   8.1446(11)
_cell_length_c                   11.7776(16)
_cell_measurement_reflns_used    1269
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.4246
_cell_measurement_theta_min      2.7144
_cell_volume                     697.29(17)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
'Bruker D8 diffractometer with APEX CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9103
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.4133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                2527
_reflns_number_total             3195
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fm3002.cif
_cod_data_source_block           I
_cod_original_cell_volume        697.29(16)
_cod_database_code               2019215