Ethyl 2-{[<i>N</i>-(2-iodophenyl)phenylsulfonamido]methyl}-1-phenylsulfonyl-1<i>H</i>-indole-3-carboxylate
G. Senthil Kumar; K. Chinnakali; N. Ramesh; A. K. Mohanakrishnan; Hoong-Kun Fun; Acta Crystallographica Section E 62 (2006) o5905–o5907; doi:10.1107/S1600536806049488

data_2211665
_publ_section_title
;Ethyl
 2-{[<i>N</i>-(2-iodophenyl)phenylsulfonamido]methyl}-1-phenylsulfonyl-1<i>H</i>-indole-3-carboxylate
;
_journal_coeditor_code           WN2093
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5905
_journal_page_last               o5907
_journal_paper_doi               10.1107/S1600536806049488
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C30 H25 I N2 O6 S2'
_chemical_formula_moiety         'C30 H25 I N2 O6 S2'
_chemical_formula_sum            'C30 H25 I N2 O6 S2'
_chemical_formula_weight         700.56
_chemical_name_systematic
;
Ethyl 2-{[N-(2-iodophenyl)phenylsulfonamido]methyl}-1-phenylsulfonyl-
1H-indole-3-carboxylate
;
_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                 105.0110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9098(2)
_cell_length_b                   22.7150(4)
_cell_length_c                   11.8579(2)
_cell_measurement_reflns_used    8060
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      40.61
_cell_measurement_theta_min      2.13
_cell_volume                     2838.30(9)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD
;
_diffrn_measurement_method       \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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41126
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.6991
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1408.0
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.869
_refine_diff_density_min         -1.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         12373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0359P)^2^+3.3196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                10729
_reflns_number_total             12373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211665
_cod_database_fobs_code          2211665