2-[(<i>N</i>-Benzyl-4-methylbenzenesulfonamido)methyl]pyridinium nitrate
Li, Jiang-Sheng; Simpson, Jim; Acta Crystallographica Section E 65 (2009) o2814–; doi:10.1107/S1600536809042330

data_2223777
_publ_section_title
;
 2-[(<i>N</i>-Benzyl-4-methylbenzenesulfonamido)methyl]pyridinium
 nitrate
;
_journal_coeditor_code           HB5137
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2814
_journal_paper_doi               10.1107/S1600536809042330
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H21 N2 O2 S +, N O3 -'
_chemical_formula_moiety         'C20 H21 N2 O2 S +, N O3 -'
_chemical_formula_sum            'C20 H21 N3 O5 S'
_chemical_formula_weight         415.46
_chemical_name_systematic
;
2-[(<i>N</i>-Benzyl-4-methylbenzenesulfonamido)methyl]pyridinium nitrate
;
_space_group_IT_number           2
_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
_cell_angle_alpha                104.26(3)
_cell_angle_beta                 91.82(3)
_cell_angle_gamma                95.64(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6852(15)
_cell_length_b                   9.811(2)
_cell_length_c                   13.240(3)
_cell_measurement_reflns_used    2706
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.900
_cell_measurement_theta_min      2.155
_cell_volume                     961.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>,  2004)
and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_sigmaI/netI    0.1505
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.727
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0858P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                2020
_reflns_number_total             3355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5137.cif
_cod_data_source_block           I
_cod_original_cell_volume        961.2(3)
_cod_database_code               2223777
_cod_database_fobs_code          2223777