Zinc acetate-promoted blocking of the ATRA process with alkyl halides enabling photochemical alkylamination of olefins.
Samanta, Apurba; Pramanik, Shyamal; Mondal, Subhashis; Maity, Soumitra; Chemical communications (Cambridge, England) 58 (2022) 8400–8403; doi:10.1039/d2cc02574d

data_7130417
_publ_section_title
;
 Zinc acetate-promoted blocking of the ATRA process with alkyl halides
 enabling photochemical alkylamination of olefins.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8400
_journal_page_last               8403
_journal_paper_doi               10.1039/d2cc02574d
_journal_volume                  58
_journal_year                    2022
_chemical_formula_sum            'C21 H23 N O2'
_chemical_formula_weight         321.40
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-05 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0337
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_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.043
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       cubic
_exptl_crystal_F_000             688
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0741P)^2^+0.0583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2346
_reflns_number_total             3948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02574d2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1819.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7130417
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              2530
_shelx_hkl_checksum              99296