Pd(ii) pincer type complex catalyzed tandem C‒H and N‒H activation of acetanilide in aqueous media: a concise access to functionalized carbazoles in a single step
Arumugam, Vignesh; Kaminsky, Werner; Nallasamy, Dharmaraj; Green Chem. 18 (2016) 3295–; doi:10.1039/C5GC02937F

data_7224294
_publ_section_title
;
 Pd(ii) pincer type complex catalyzed tandem C--H and N--H activation of
 acetanilide in aqueous media: a concise access to functionalized
 carbazoles in a single step
;
_journal_issue                   11
_journal_name_full               'Green Chem.'
_journal_page_first              3295
_journal_paper_doi               10.1039/C5GC02937F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C18 H13 Cl N4 O Pd'
_chemical_formula_sum            'C18 H13 Cl N4 O Pd'
_chemical_formula_weight         443.17
_chemical_name_common            pdbpn
_chemical_name_systematic
;
 pdbpn
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-09-17T09:25:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.398(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.0361(7)
_cell_length_b                   12.7404(8)
_cell_length_c                   20.0773(16)
_cell_measurement_reflns_used    399
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3324.7(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1507
_diffrn_reflns_av_unetI/netI     0.2623
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14812
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_correction_T_min  0.5762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7972
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                3127
_reflns_number_total             7972
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5gc02937f2.cif
_cod_data_source_block           pdbpn_raw
_cod_depositor_comments
'Adding full bibliography for 7224294--7224295.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7224294