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_2004222
_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            'C24 H26 N2'
_chemical_formula_weight         342.47
_chemical_name_systematic
;
1,1,3,4-tetramethyl-3-(1-methyl-1H-indole-3-yl)-2,2,3,4-tetrahydro-cyclo-
penta[b]indole
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8260(5)
_cell_length_b                   16.9115(4)
_cell_length_c                   9.0052(3)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      65
_cell_volume                     1953.29(11)
_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    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1973
_diffrn_reflns_theta_max         70.12
_diffrn_reflns_theta_min         4.33
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          1.09
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.192
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.0(8)'
_refine_ls_abs_structure_Flack   0.0(8)
_refine_ls_extinction_coef       0.0050(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_hydrogen_treatment    'H atoms refined as riding with grouped U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1973
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_obs          0.0494
_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^) + (0.1189P)^2^ + 0.09P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1383
_refine_ls_wR_factor_obs         0.1362
_reflns_number_observed          1914
_reflns_number_total             1973
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1009.cif
_cod_data_source_block           1
_cod_database_code               2004222