Metal-free, tert-butyl nitrite promoted C(sp2)–S coupling reaction: the synthesis of aryl dithiocarbamates and analysis of antimicrobial activity by ‘in silico’ and ‘in vitro’ methods for drug modification
Pal, Satyajit; Sarkar, Subhankar; Mukherjee, Anindita; Kundu, Anupam; Sen, Animesh; Rath, Jnanendra; Santra, Sougata; Zyryanov, Grigory V.; Majee, Adinath; Green Chemistry 25 (2023) 9847–9856; doi:10.1039/D3GC03153E

data_7247578
_publ_section_title
;
 Metal-free, tert-butyl nitrite promoted C(sp2)--S coupling reaction: the
 synthesis of aryl dithiocarbamates and analysis of antimicrobial activity
 by &#x2018;in silico&#x2019; and &#x2018;in vitro&#x2019; methods for
 drug modification
;
_journal_issue                   23
_journal_name_full               'Green Chemistry'
_journal_page_first              9847
_journal_page_last               9856
_journal_paper_doi               10.1039/D3GC03153E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C9 H10 N2 O2 S2'
_chemical_formula_sum            'C9 H10 N2 O2 S2'
_chemical_formula_weight         242.31
_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
_audit_update_record
;
2022-10-16 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.9390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5418(3)
_cell_length_b                   11.3152(4)
_cell_length_c                   12.9845(5)
_cell_measurement_reflns_used    4381
_cell_measurement_temperature    142(2)
_cell_measurement_theta_max      34.610
_cell_measurement_theta_min      2.395
_cell_volume                     1099.94(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      142(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16894
_diffrn_reflns_point_group_measured_fraction_full 0.983
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.610
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    0.456
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             456
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         0.0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3169
_reflns_number_total             4079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3gc03153e2.cif
_cod_data_source_block           mo_BIJON6060521_0m_a
_cod_depositor_comments          'Adding full bibliography for 7247578.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247578
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              23540