1-(Phenylsulfonyl)-2-[1-(phenylsulfonyl)-2-(3,4,5-trimethoxyphenyl)ethyl]indole
Seetharaman, J.; Rajan, S.S.; Acta Crystallographica Section C 51 (1995) 78–80; doi:10.1107/S0108270194007912

data_2010418
_publ_section_title
1-(Phenylsulfonyl)-2-[1-(phenylsulfonyl)-2-(3,4,5-trimethoxyphenyl)ethyl]indole
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              78
_journal_page_last               80
_journal_paper_doi               10.1107/S0108270194007912
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C31 H29 N1 O7 S2'
_chemical_formula_sum            'C31 H29 N O7 S2'
_chemical_formula_weight         591.69
_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_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 114.320(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.844(2)
_cell_length_b                   24.508(4)
_cell_length_c                   11.021(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     2915.2(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5111
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.02
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.82
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     478
_refine_ls_number_reflns         3418
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.051
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)  + 0.00685F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          3418
_reflns_number_total             4810
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            vj1002.cif
_cod_data_source_block           vj1002_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00685F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.00685F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C31 H29 N1 O7 S2'
_cod_database_code               2010418