NIS-initiated photo-induced oxidative decarboxylative sulfoximidation of cinnamic acids.
Chakraborty, Nikita; Rajbongshi, Kamal K.; Dahiya, Anjali; Das, Bubul; Vaishnani, Akshar; Patel, Bhisma K.; Chemical communications (Cambridge, England) 59 (2023) 2779–2782; doi:10.1039/d3cc00142c

data_7131276
_publ_section_title
;
 NIS-initiated photo-induced oxidative decarboxylative sulfoximidation of
 cinnamic acids.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2779
_journal_page_last               2782
_journal_paper_doi               10.1039/d3cc00142c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C15 H13 N O3 S'
_chemical_formula_weight         287.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-01-07 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.0303(7)
_cell_length_b                   43.234(3)
_cell_length_c                   10.2922(7)
_cell_measurement_reflns_used    4899
_cell_measurement_temperature    324(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.56
_cell_volume                     5798.1(6)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      324(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_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13405
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         2.565
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       Block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5847
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 810 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0226P)^2^+9.9001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                2269
_reflns_number_total             2880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00142c3.cif
_cod_data_source_block           NC250B_0ma_a
_cod_depositor_comments          'Adding full bibliography for 7131276.cif.'
_cod_database_code               7131276
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              50064
_shelx_hkl_checksum              86975