Polarity-Reversal Strategy for Functionalization of Electrophilic Strained Molecules via Light-Driven Cobalt Catalysis.
Ociepa, Micha; Wierzba, Aleksandra J.; Turkowska, Joanna; Gryko, Dorota; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00245

data_4134370
_publ_section_title
;
 Polarity-Reversal Strategy for Functionalization of Electrophilic
 Strained Molecules via Light-Driven Cobalt Catalysis.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00245
_journal_year                    2020
_chemical_formula_moiety         'C16 H16 O2 S'
_chemical_formula_sum            'C16 H16 O2 S'
_chemical_formula_weight         272.37
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.4068(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.02997(9)
_cell_length_b                   5.83650(6)
_cell_length_c                   21.1485(2)
_cell_measurement_reflns_used    13300
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.0020
_cell_measurement_theta_min      4.0090
_cell_volume                     1360.26(2)
_diffrn_ambient_temperature      100.01(10)
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24358
_diffrn_reflns_theta_full        70.0114
_diffrn_reflns_theta_max         70.01
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.3299
_exptl_crystal_description       plate
_exptl_crystal_F_000             578.9381
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.2417
_refine_diff_density_min         -0.3894
_refine_diff_density_rms         0.0453
_refine_ls_d_res_high            0.8203
_refine_ls_d_res_low             11.0202
_refine_ls_goodness_of_fit_ref   1.0347
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0347
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.6676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                2493
_reflns_number_total             2585
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja0c00245_si_003.cif
_cod_data_source_block           JT_3_117_d1_01
_cod_original_cell_volume        1360.27(2)
_cod_database_code               4134370
_cell_oxdiff_length_a            11.03431(19)
_cell_oxdiff_length_b            5.83428(14)
_cell_oxdiff_length_c            21.1491(5)
_cell_oxdiff_angle_alpha         89.996(2)
_cell_oxdiff_angle_beta          92.4581(17)
_cell_oxdiff_angle_gamma         90.0162(17)
_cell_oxdiff_volume              1360.27(5)
_cell_oxdiff_measurement_reflns_used 13300
_oxdiff_exptl_absorpt_empirical_full_min 0.637
_oxdiff_exptl_absorpt_empirical_full_max 1.669
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_olex2_refinement_description
;
;