4-Phenylsulfonyl-2-(<i>p</i>-tolylsulfonyl)-1<i>H</i>,8<i>H</i>-pyrrolo[2,3-<i>b</i>]indole
Badenock, Jeanese C.; Jordan, Jason A.; Pelkey, Erin T.; Gribble, Gordon W.; Jasinski, Jerry P.; Acta Crystallographica Section E 66 (2010) o2757–o2758; doi:10.1107/S1600536810039425

data_2227453
_publ_section_title
;
 4-Phenylsulfonyl-2-(<i>p</i>-tolylsulfonyl)-1<i>H</i>,8<i>H</i>-pyrrolo[2,3-<i>b</i>]indole
;
_journal_coeditor_code           FL2319
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2757
_journal_page_last               o2758
_journal_paper_doi               10.1107/S1600536810039425
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H18 N2 O4 S2'
_chemical_formula_moiety         'C23 H18 N2 O4 S2'
_chemical_formula_sum            'C23 H18 N2 O4 S2'
_chemical_formula_weight         450.51
_chemical_name_systematic
;4-Phenylsulfonyl-2-(<i>p</i>-tolylsulfonyl)-1<i>H</i>,8<i>H</i>-
pyrrolo[2,3-<i>b</i>]indole
;
_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                73.834(4)
_cell_angle_beta                 87.131(3)
_cell_angle_gamma                79.277(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1547(3)
_cell_length_b                   11.0471(5)
_cell_length_c                   11.7185(4)
_cell_measurement_reflns_used    7126
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.6945
_cell_measurement_theta_min      5.0373
_cell_volume                     996.22(7)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with Ruby (Gemini) detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12580
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.77
_diffrn_reflns_theta_min         5.05
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisRED</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0572P)^2^+0.0394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                5331
_reflns_number_total             6592
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2319.cif
_cod_data_source_block           I
_cod_database_code               2227453
_cod_database_fobs_code          2227453