Rhodium-catalyzed selenylation and sulfenylation of quinoxalinones ‘on water’
Lalji, Ram Sunil Kumar; Prince,; Gupta, Mohit; Kumar, Sandeep; Kumar, Amit; Singh, Brajendra Kumar; RSC Advances 13 (2023) 6191–6198; doi:10.1039/D2RA07400A

data_7246314
_publ_section_title
;
 Rhodium-catalyzed selenylation and sulfenylation of quinoxalinones
 &#x2018;on water&#x2019;
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              6191
_journal_page_last               6198
_journal_paper_doi               10.1039/D2RA07400A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C22 H17 F N2 O Se'
_chemical_formula_sum            'C22 H17 F N2 O Se'
_chemical_formula_weight         423.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-24 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.181(5)
_cell_angle_beta                 91.413(5)
_cell_angle_gamma                114.770(7)
_cell_formula_units_Z            4
_cell_length_a                   9.8962(7)
_cell_length_b                   10.3482(6)
_cell_length_c                   21.7111(10)
_cell_measurement_reflns_used    6978
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.9560
_cell_measurement_theta_min      3.140
_cell_volume                     1982.6(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20772
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_min         3.120
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0306P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4826
_reflns_number_total             9130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07400a2.cif
_cod_data_source_block           Compound_3c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NONE' was changed
to 'none' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7246314
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.724
_shelx_res_checksum              28461