SmI~2~-Promoted Radical Addition Reactions with N-(2-Indolylacyl)oxazolidinones: Synthesis of Bisindole Compounds
Karl B. Lindsay; Francesc Ferrando; Kasper L. Christensen; Jacob Overgaard; Tomàs Roca; M.-Lluïsa Bennasar; Troels Skrydstrup; Journal of Organic Chemistry 72 (2007) 4181–4188; doi:10.1021/jo070273d

data_4022926
_publ_section_title
;
 SmI~2~-Promoted Radical Addition Reactions with
 N-(2-Indolylacyl)oxazolidinones: Synthesis of Bisindole Compounds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4181
_journal_page_last               4188
_journal_paper_doi               10.1021/jo070273d
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C32 H24 N2 O2'
_chemical_formula_sum            'C32 H24 N2 O2'
_chemical_formula_weight         234.28
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.000
_cell_angle_beta                 124.921(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   21.1387(9)
_cell_length_b                   5.0292(2)
_cell_length_c                   14.2143(6)
_cell_measurement_reflns_used    3385
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      1.75
_cell_volume                     1239.04(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'Apex2 (Bruker-Nonius, 2003  )'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;                                    
      ORTEP-III (Burnett & Johnson,   1996), KRYSTAL                      
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS(1962), KRYSTAL'
_computing_structure_solution
;                                    
     SIR97 (Altomare et al., 1997 ) , KRYSTAL                             
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;                                    
Bruker-Nonius X8Apex-II CCD          
diffractometer                       
;
_diffrn_measurement_method
;                                    
Thin-slice \w and \f scans           
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17672
_diffrn_reflns_reduction_process 17672
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.09(2)
_refine_diff_density_min         -0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1602
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max          0.0025
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef IntTabIV
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                1602
_reflns_number_total             2109
_reflns_threshold_expression     'I> 1.\s(I)      '
_cod_data_source_file            jo070273dsi20070208_060002.cif
_cod_data_source_block           nz1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 18 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4022926