Visible-light-mediated C(sp3)–H functionalization of alkyl arylacetates: an easy approach to S-benzyl dithiocarbamate acetates
Kumar, Mahesh; Vishwakarma, Ramesh Kumar; Preeti,; Singh, Krishna Nand; New Journal of Chemistry 47 (2023) 2412–2416; doi:10.1039/D2NJ05285G

data_7062178
_publ_section_title
;
 Visible-light-mediated C(sp3)--H functionalization of alkyl arylacetates:
 an easy approach to S-benzyl dithiocarbamate acetates
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2412
_journal_page_last               2416
_journal_paper_doi               10.1039/D2NJ05285G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C19 H21 N O2 S2'
_chemical_formula_weight         359.49
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.9640
_cell_volume                     1799.36(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_number            17240
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        68.125
_diffrn_reflns_theta_max         68.125
_diffrn_reflns_theta_min         2.979
_exptl_absorpt_coefficient_mu    2.766
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       rod-shape
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
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_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^)+(0.0661P)^2^+1.6195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2985
_reflns_number_total             3262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05285g2.cif
_cod_data_source_block           mr-24_auto
_cod_depositor_comments          'Adding full bibliography for 7062178.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062178
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              1411