Substituted Hantzsch esters as radical reservoirs with the insertion of sulfur dioxide under photoredox catalysis
Wang, Xuefeng; Li, Haozhe; Qiu, Guanyinsheng; Wu, Jie; Chemical Communications  (2019) –; doi:10.1039/C8CC10246E

data_7122884
_publ_section_title
;
 Substituted Hantzsch esters as radical reservoirs with the insertion of
 sulfur dioxide under photoredox catalysis
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC10246E
_journal_year                    2019
_chemical_formula_sum            'C14 H19 N O2 S'
_chemical_formula_weight         265.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-14 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   15.4415(7)
_cell_measurement_reflns_used    2360
_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      3.34
_cell_volume                     2782.4(2)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         57.061
_diffrn_reflns_theta_min         3.338
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_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.220
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_refine_diff_density_min         -0.505
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_refine_ls_extinction_coef       0.0040(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+1.2756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4781
_reflns_number_total             5691
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ga_81203b_a
_cod_database_code               7122884
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.857
_shelx_res_checksum              56539