Photocatalytic (3 + 2) dipolar cycloadditions of aziridines driven by visible-light.
Mazzarella, Daniele; Bortolato, Tommaso; Pelosi, Giorgio; Dell'Amico, Luca; Chemical science 15 (2023) 271–277; doi:10.1039/d3sc05997a

data_1570429
_publ_section_title
;
 Photocatalytic (3 + 2) dipolar cycloadditions of aziridines driven by
 visible-light.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              271
_journal_page_last               277
_journal_paper_doi               10.1039/d3sc05997a
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C32 H27 F N2 O2'
_chemical_formula_sum            'C32 H27 F N2 O2'
_chemical_formula_weight         490.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.0570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.6910(6)
_cell_length_b                   6.63290(10)
_cell_length_c                   25.7816(5)
_cell_measurement_reflns_used    6827
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      71.687
_cell_measurement_theta_min      3.010
_cell_volume                     5022.74(16)
_computing_cell_refinement       SHELXT
_computing_data_reduction        SHELXT
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.219
_diffrn_reflns_theta_min         3.009
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.8611.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0505P)^2^+1.4080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3626
_reflns_number_total             4942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05997a2.cif
_cod_data_source_block           cu_tbr472_0m
_cod_depositor_comments
'Adding full bibliography for 1570429--1570431.cif.'
_cod_original_cell_volume        5022.73(16)
_cod_database_code               1570429
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
;
_shelx_res_checksum              66798
_olex2_submission_special_instructions 'No special instructions were received'