Copper-catalyzed oxidative dehydrogenative functionalization of alkanes to allylic esters
Mondal, Rakesh; Chakraborty, Gargi; van Vliet, Kaj M.; van Leest, Nicolaas P.; de Bruin, Bas; Paul, Nanda D.; Inorganica Chimica Acta 500 (2020) 119190–; doi:10.1016/j.ica.2019.119190

data_1565675
_publ_section_title
;
 Copper-catalyzed oxidative dehydrogenative functionalization of alkanes
 to allylic esters
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119190
_journal_paper_doi               10.1016/j.ica.2019.119190
_journal_volume                  500
_journal_year                    2020
_chemical_formula_moiety         'C22 H22 Cu N4'
_chemical_formula_sum            'C22 H22 Cu N4'
_chemical_formula_weight         405.99
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.123(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.320(4)
_cell_length_b                   16.428(4)
_cell_length_c                   16.311(4)
_cell_measurement_reflns_used    6192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.318
_cell_measurement_theta_min      1.9
_cell_volume                     3777.4(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2063
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            90860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.318
_diffrn_reflns_theta_min         2.424
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       plate
_exptl_crystal_F_000             2537
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.921
_exptl_transmission_factor_min   0.791
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.680
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.680
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6191
_reflns_number_total             7653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-500-119190.cif
_cod_data_source_block           Cu(MeTAA)_0m
_cod_original_cell_volume        3777.5(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565675
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.921