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_7060887
_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         'C1  H1  N1  O1  P1  Pd1'
_chemical_formula_sum            'C38 H32 N3 O2 P Pd'
_chemical_formula_weight         700.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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      2.4.3
_audit_creation_date             2019-07-04T16:19:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-09 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3299(3)
_cell_length_b                   7.9601(2)
_cell_length_c                   35.2801(8)
_cell_measurement_reflns_used    28637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.55
_cell_measurement_theta_min      6.309
_cell_measurement_wavelength     0.71073
_cell_volume                     3149.46(14)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 QUEST  ECO'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            27474
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.242
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.23
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+2.8148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                7143
_reflns_number_total             7687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj03146e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060887--7060888.cif.
;
_cod_original_sg_symbol_Hall     'P 1 21/c 1'
_cod_database_code               7060887