A novel quinoline-based NNN-pincer Cu(II) complex as a superior catalyst for oxidative esterification of allylic C(sp<sup>3</sup>)-H bonds.
Das, Krishna Mohan; Pal, Adwitiya; Adarsh, Nayarassery N.; Thakur, Arunabha; Organic & biomolecular chemistry 20 (2022) 3540–3549; doi:10.1039/d2ob00220e

data_7158616
_publ_section_title
;
 A novel quinoline-based NNN-pincer Cu(II) complex as a superior catalyst
 for oxidative esterification of allylic C(sp<sup>3</sup>)-H bonds.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3540
_journal_page_last               3549
_journal_paper_doi               10.1039/d2ob00220e
_journal_volume                  20
_journal_year                    2022
_chemical_formula_sum            'C25 H16 Cl Cu N5 O2'
_chemical_formula_weight         517.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-03-20 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                96.831(3)
_cell_angle_beta                 98.583(3)
_cell_angle_gamma                104.865(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1305(7)
_cell_length_b                   9.2545(8)
_cell_length_c                   14.7289(13)
_cell_measurement_reflns_used    6450
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.188
_cell_measurement_theta_min      2.318
_cell_volume                     1044.74(16)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Microfocal D8 venture Bruker APEX 3'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36304
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_min         2.308
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       plate
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.885
_exptl_transmission_factor_min   0.780
_refine_diff_density_max         2.055
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0785
_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^)+(0.0216P)^2^+12.6854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2316
_refine_ls_wR_factor_ref         0.2338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4790
_reflns_number_total             5178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ob00220e2.cif
_cod_data_source_block           Cu_0m_a
_cod_depositor_comments
'Adding full bibliography for 7158616--7158617.cif.'
_cod_database_code               7158616
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_checksum              60019