Copper(II)-Mediated Chelation-Assisted Regioselective N-Naphthylation of Indoles, Pyrazoles and Pyrrole through Dehydrogenative Cross-Coupling.
Pradhan, Sourav; De, Pinaki Bhusan; Punniyamurthy, Tharmalingam; The Journal of organic chemistry 82 (2017) 4883–4890; doi:10.1021/acs.joc.7b00615

data_4037494
_publ_section_title
;
 Copper(II)-Mediated Chelation-Assisted Regioselective N-Naphthylation of
 Indoles, Pyrazoles and Pyrrole through Dehydrogenative Cross-Coupling.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4883
_journal_page_last               4890
_journal_paper_doi               10.1021/acs.joc.7b00615
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C26 H19 N3 O3'
_chemical_formula_sum            'C26 H19 N3 O3'
_chemical_formula_weight         421.44
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 98.644(5)
_cell_angle_gamma                91.067(8)
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_cell_length_b                   8.9296(11)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      3.92
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_exptl_absorpt_coefficient_mu    0.090
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_exptl_absorpt_correction_T_min  0.974
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_exptl_absorpt_process_details   multi-Scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             440
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_refine_ls_extinction_method     none
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_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                2930
_reflns_number_total             3740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b00615_si_002.cif
_cod_data_source_block           exp_3462
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1036.44(16)
_cod_database_code               4037494