Palladium(ii) N,N,O-pincer type complex-mediated dehydrogenative coupling of alcohols to quinazolines
Anandaraj, Pennamuthiriyan; Ramesh, Rengan; Kumaradhas, Poomani; New Journal of Chemistry 45 (2021) 16572–16580; doi:10.1039/D1NJ03146E

data_7060888
_publ_section_title
;
 Palladium(ii) N,N,O-pincer type complex-mediated dehydrogenative coupling
 of alcohols to quinazolines
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16572
_journal_page_last               16580
_journal_paper_doi               10.1039/D1NJ03146E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C38  H31  N3  O1  P1  Cl3  Pd1'
_chemical_formula_sum            'C38 H31 Cl3 N3 O P Pd'
_chemical_formula_weight         789.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2019-07-15T10:31:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-15 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                112.1310(10)
_cell_angle_beta                 97.3090(10)
_cell_angle_gamma                99.9970(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6578(4)
_cell_length_b                   12.3412(5)
_cell_length_c                   13.2461(5)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.88
_cell_measurement_wavelength     0.71073
_cell_volume                     1699.33(11)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE ECO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0095
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8358
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.876
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   'Numerical Mu calculated'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_parameters     540
_refine_ls_number_reflns         8358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.3969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0
_reflns_number_gt                7393
_reflns_number_total             8358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03146e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7060887--7060888.cif.'
_cod_database_code               7060888