Multifold C-C Coupling and Unorthodox Cyclization Catalysis for Selective Synthesis of Indolotriarylmethanes, Indolocarbazoles, and Their Analogues: A Control Experiment Study.
Das, Tuluma; Debnath, Sudipto; Maiti, Rituparna; Maiti, Dilip K.; The Journal of organic chemistry 82 (2017) 688–700; doi:10.1021/acs.joc.6b02689

data_4032208
_publ_section_title
;
 Multifold C-C Coupling and Unorthodox Cyclization Catalysis for Selective
 Synthesis of Indolotriarylmethanes, Indolocarbazoles, and Their
 Analogues: A Control Experiment Study.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              688
_journal_page_last               700
_journal_paper_doi               10.1021/acs.joc.6b02689
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C26 H15 N3 O'
_chemical_formula_sum            'C28 H21 N3 O2'
_chemical_formula_weight         431.49
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.524(4)
_cell_angle_beta                 92.529(4)
_cell_angle_gamma                112.732(4)
_cell_formula_units_Z            2
_cell_length_a                   8.921(3)
_cell_length_b                   9.782(3)
_cell_length_c                   14.502(4)
_cell_measurement_reflns_used    1030
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.21
_cell_measurement_theta_min      2.37
_cell_volume                     1109.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_correction_T_min  0.9446
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.87
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_refine_diff_density_max         0.351
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_refine_ls_number_parameters     301
_refine_ls_number_reflns         2555
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_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                1826
_reflns_number_total             2555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b02689_si_002.cif
_cod_data_source_block           td_2_130_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1109.1(6)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4032208