Redox-neutral zinc-catalyzed cascade [1,4]-H shift/annulation of diaziridines with donor-acceptor aziridines.
Samantaray, Swati; Maharana, Prabhat Kumar; Kar, Subhradeep; Saha, Sharajit; Punniyamurthy, Tharmalingam; Chemical communications (Cambridge, England) 60 (2024) 3441–3444; doi:10.1039/d4cc00226a

data_7132769
_publ_section_title
;
 Redox-neutral zinc-catalyzed cascade [1,4]-H shift/annulation of
 diaziridines with donor-acceptor aziridines.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3441
_journal_page_last               3444
_journal_paper_doi               10.1039/d4cc00226a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C29 H31 N3 O6 S'
_chemical_formula_sum            'C29 H31 N3 O6 S'
_chemical_formula_weight         549.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                89.503(4)
_cell_angle_beta                 79.822(4)
_cell_angle_gamma                87.707(4)
_cell_formula_units_Z            2
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_cell_length_b                   12.5620(19)
_cell_length_c                   13.769(2)
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_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.68
_cell_volume                     1406.8(4)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18788
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.503
_exptl_absorpt_coefficient_mu    0.162
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.087(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.4537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3926
_reflns_number_total             4913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00226a2.cif
_cod_data_source_block           SS_179
_cod_depositor_comments          'Adding full bibliography for 7132769.cif.'
_cod_original_cell_volume        1406.9(4)
_cod_database_code               7132769
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              14510
_shelx_hkl_checksum              51384