2-{4-Methyl-<i>N</i>-[(2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-yl)methyl]benzenesulfonamido}ethyl 4-methylbenzenesulfonate
Göçmentürk, Mustafa; Ergün, Yavuz; Mougang-Soume, Berline; Çaylak Delibaş, Nagihan; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) o1797–o1798; doi:10.1107/S1600536813031097

data_2238945
_publ_section_title
;
 2-{4-Methyl-<i>N</i>-[(2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-yl)methyl]benzenesulfonamido}ethyl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           XU5750
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1797
_journal_page_last               o1798
_journal_paper_doi               10.1107/S1600536813031097
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C29 H32 N2 O5 S2'
_chemical_formula_moiety         'C29 H32 N2 O5 S2'
_chemical_formula_sum            'C29 H32 N2 O5 S2'
_chemical_formula_weight         552.69
_chemical_name_systematic
'2-{4-Methyl-<i>N</i>-[(2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-yl)methyl]benzenesulfonamido}ethyl 4-methylbenzenesulfonate'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.507(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5719(5)
_cell_length_b                   10.8783(6)
_cell_length_c                   23.8868(11)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.09
_cell_measurement_theta_min      3.71
_cell_volume                     2741.9(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            168526
_diffrn_reflns_theta_full        69.34
_diffrn_reflns_theta_max         69.34
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+1.3803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                4955
_reflns_number_total             5101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5750.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238945