The sunlight-promoted aerobic selective cyclization of olefinic amides and diselenides
Hua, Jiawei; Bian, Mixue; Ma, Tao; Yang, Man; He, Wei; Yang, Zhao; Liu, ChengKou; Fang, Zheng; Guo, Kai; Catalysis Science & Technology 11 (2021) 2299–2305; doi:10.1039/D0CY02273J

data_1560129
_publ_section_title
;
 The sunlight-promoted aerobic selective cyclization of olefinic amides
 and diselenides
;
_journal_issue                   6
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              2299
_journal_page_last               2305
_journal_paper_doi               10.1039/D0CY02273J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C22 H19 N O3 S Se'
_chemical_formula_weight         456.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.24730(10)
_cell_length_b                   12.2693(2)
_cell_length_c                   10.92510(10)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.5380
_cell_measurement_theta_min      4.0410
_cell_volume                     971.43(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4741
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13386
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.535
_diffrn_reflns_theta_min         4.046
_exptl_absorpt_coefficient_mu    3.818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68758
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 1596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                3469
_reflns_number_total             3515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy02273j2.cif
_cod_data_source_block           X
_cod_depositor_comments
'Adding full bibliography for 1560129--1560130.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1560129
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.701
_shelx_res_checksum              23698