Diselenide-enabled photocatalytic hydroazolation of <i>gem</i>-difluoroalkenes.
Abd El-Gaber, Mohammed K; Herrick, Ryan M.; Sudhakar, Pranaya; Rana, Ashutosh; Roach, Brent A.; Dick, Jeffrey E.; Altman, Ryan A.; Chemical science 16 (2025) 22701–22710; doi:10.1039/d5sc04074d

data_1576058
_publ_section_title
;
 Diselenide-enabled photocatalytic hydroazolation of
 <i>gem</i>-difluoroalkenes.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22701
_journal_page_last               22710
_journal_paper_doi               10.1039/d5sc04074d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C18 H17 F2 N3 O5'
_chemical_formula_weight         393.34
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-03 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.7912
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_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
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;  
SHELXL-2019/2 (Sheldrick, 2015a, 2019), 
SHELXLE Rev1506 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
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'PhotonII charge-integrating pixel array (CPAD)'
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_diffrn_measurement_device       'three circle diffractometer'
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_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33476
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.247
_diffrn_reflns_theta_min         2.791
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.7465
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             408
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_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0588P)^2^+0.1562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5687
_reflns_number_total             6596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04074d2.cif
_cod_data_source_block           MK_220M_0m
_cod_depositor_comments
'Adding full bibliography for 1576054--1576058.cif.'
_cod_database_code               1576058
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              38822