Preparation of aromatic γ-hydroxyketones by means of Heck coupling of aryl halides and 2,3-dihydrofuran, catalyzed by a palladium(ii) glycine complex under microwave irradiation
Jiménez-Cruz, Juan C.; Guzmán-Mejía, Ramón; Juaristi, Eusebio; Sánchez-Antonio, Omar; García-Revilla, Marco A.; González-Campos, J. Betzabe; Aviña-Verduzco, Judit; New Journal of Chemistry 44 (2020) 13382–13392; doi:10.1039/D0NJ02630A

data_7059814
_publ_section_title
;
 Preparation of aromatic \g-hydroxyketones by means of Heck coupling of
 aryl halides and 2,3-dihydrofuran, catalyzed by a palladium(ii) glycine
 complex under microwave irradiation
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13382
_journal_page_last               13392
_journal_paper_doi               10.1039/D0NJ02630A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C6 H14 Cl2 N2 O4 Pd'
_chemical_formula_sum            'C6 H14 Cl2 N2 O4 Pd'
_chemical_formula_weight         355.49
_chemical_melting_point          441(2)
_chemical_name_common            GliPdCl2
_chemical_name_systematic
Trans-dichlorobis(2-methoxy-2-oxoethyl)azanidepalladium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.5990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0537(3)
_cell_length_b                   12.1660(4)
_cell_length_c                   5.4933(2)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8628
_cell_measurement_theta_min      2.8165
_cell_volume                     601.06(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'APEX3 v2016.1--0 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            23919
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.033
_diffrn_reflns_theta_min         2.816
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2-Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0149P)^2^+0.7284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1255
_reflns_number_total             1443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02630a2.cif
_cod_data_source_block           JAV_RG_51_0ma_a
_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/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 7059813--7059814.cif.

 Adding full bibliography for 7059813--7059814.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059814
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              21315