<i>N</i>-(2-Amino-3,5-dibromobenzyl)-<i>N</i>-methylcyclohexan-1-aminium <i>p</i>-toluenesulfonate
Maste, Meenaxi M.; Mahapatra, Sudarshan; Ramachandran, Krishna Kumar; Venugopala, K. N.; Bhat, A. R.; Acta Crystallographica Section E 67 (2011) o2032–; doi:10.1107/S1600536811027358

data_2231006
_publ_section_title
;
 <i>N</i>-(2-Amino-3,5-dibromobenzyl)-<i>N</i>-methylcyclohexan-1-aminium
 <i>p</i>-toluenesulfonate
;
_journal_coeditor_code           BT5564
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2032
_journal_paper_doi               10.1107/S1600536811027358
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H21 Br2 N2 +, C7 H7 O3 S -'
_chemical_formula_moiety         'C14 H21 Br2 N2 +, C7 H7 O3 S -'
_chemical_formula_sum            'C21 H28 Br2 N2 O3 S'
_chemical_formula_weight         548.32
_chemical_name_common            'Bromhexine-PTSA salt'
_chemical_name_systematic
;
<i>N</i>-(2-Amino-3,5-dibromobenzyl)-<i>N</i>-methylcyclohexan-1-aminium
<i>p</i>-toluenesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 110.148(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.008(5)
_cell_length_b                   10.404(5)
_cell_length_c                   17.157(5)
_cell_measurement_reflns_used    2343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.3
_cell_volume                     2347.4(16)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14496
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.566
_exptl_absorpt_correction_T_max  0.7635
_exptl_absorpt_correction_T_min  0.4143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2343
_reflns_number_total             4608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5564.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C21 H28 Br2 N2 O3 S'
_cod_database_code               2231006
_cod_database_fobs_code          2231006