Visible-light-promoted sulfenylation of 6-aminouracils under catalyst-free conditions
Saikia, B. Shriya; Borpatra, Paran J.; Rahman, Iftakur; Deb, Mohit L.; Baruah, Pranjal K.; New Journal of Chemistry 46 (2022) 16523–16529; doi:10.1039/D2NJ01941H

data_7061729
_publ_section_title
;
 Visible-light-promoted sulfenylation of 6-aminouracils under
 catalyst-free conditions
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16523
_journal_page_last               16529
_journal_paper_doi               10.1039/D2NJ01941H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C32 H30 N6 O9 S2'
_chemical_formula_sum            'C32 H30 N6 O9 S2'
_chemical_formula_weight         706.74
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-03-11 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2751(13)
_cell_length_b                   15.2751(13)
_cell_length_c                   13.9765(12)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      3.32
_cell_volume                     3261.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            97855
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.599
_diffrn_reflns_theta_max         23.599
_diffrn_reflns_theta_min         1.885
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   0.970
_exptl_transmission_factor_min   0.952
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details
;
 Flack x determined using 918 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         97855
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0558P)^2^+0.5883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                88078
_reflns_number_total             97855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01941h2.cif
_cod_data_source_block           ortho
_cod_depositor_comments          'Adding full bibliography for 7061729.cif.'
_cod_original_cell_volume        3261.1(6)
_cod_database_code               7061729
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              41979