Dimeric 3-Vinylindoles as Potential Antitumor Active Compounds: 1,1,3,4-Tetramethyl-3-(1-methyl-1<i>H</i>-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole and 1,1,3-Trimethyl-4-phenylsulfonyl-3-(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole
Schollmeyer, D.; Fischer, G.; Pindur, U.; Acta Crystallographica Section C 51 (1995) 2572–2575; doi:10.1107/S0108270195007761

data_2004223
_publ_section_title
;Dimeric 3-Vinylindoles as Potential Antitumor Active Compounds:
 1,1,3,4-Tetramethyl-3-(1-methyl-1<i>H</i>-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole
 and
 1,1,3-Trimethyl-4-phenylsulfonyl-3-(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2572
_journal_page_last               2575
_journal_paper_doi               10.1107/S0108270195007761
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C34 H30 N2 O4 S2'
_chemical_formula_weight         594.72
_chemical_name_systematic
;
1,1,3-trimethyl-4-benzenesulfonyl-3-(1-benzenesulfonyl-1H-indole-3-yl)-
2,2,3,4-tetrahydro-cyclopenta[b]indole
;
_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'
_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 92.258(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3400(10)
_cell_length_b                   13.766(2)
_cell_length_c                   17.1648(9)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      25
_cell_volume                     2913.6(5)
_computing_cell_refinement       'CELSIUS (Svenson, 1974)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al.,, 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8818
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_refine_diff_density_max         .309
_refine_diff_density_min         -.301
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.008
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    'H atoms refined as riding with grouped U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_obs          0.0502
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[s^2^(F~o~^2^) + (0.0593P)^2^ + 0.9431P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1446
_refine_ls_wR_factor_obs         0.1151
_reflns_number_observed          4656
_reflns_number_total             8463
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1009.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004223