2-(4,5-Dichloro-2-nitrophenyl)-4-methoxy-3-methyl-9-phenylsulfonyl-9<i>H</i>-carbazole
Narayanan, P.; Sethusankar, K.; Saravanan, Velu; Mohanakrishnan, Arasambattu K.; Acta Crystallographica Section E 70 (2014) o212–o213; doi:10.1107/S1600536814001342

data_2238978
_publ_section_title
;
 2-(4,5-Dichloro-2-nitrophenyl)-4-methoxy-3-methyl-9-phenylsulfonyl-9<i>H</i>-carbazole
;
_journal_coeditor_code           RK2420
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o212
_journal_page_last               o213
_journal_paper_doi               10.1107/S1600536814001342
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H18 Cl2 N2 O5 S'
_chemical_formula_moiety         'C26 H18 Cl2 N2 O5 S'
_chemical_formula_sum            'C26 H18 Cl2 N2 O5 S'
_chemical_formula_weight         541.39
_chemical_melting_point_gt       493
_chemical_melting_point_lt       495
_chemical_name_systematic
2-(4,5-Dichloro-2-nitrophenyl)-4-methoxy-3-methyl-9-phenylsulfonyl-9<i>H</i>-carbazole
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.461(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.6364(7)
_cell_length_b                   12.1665(4)
_cell_length_c                   21.1272(7)
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.00
_cell_volume                     4788.8(3)
_computing_cell_refinement       '<i>SAINT</i>    (Bruker,    2008)'
_computing_data_collection       '<i>APEX2</i>    (Bruker,    2008)'
_computing_data_reduction        '<i>SAINT</i>    (Bruker,    2008)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23543
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0583P)^2^+2.8891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                4056
_reflns_number_total             5218
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2420sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238978
_cod_database_fobs_code          2238978