Strain-enabled radical spirocyclization cascades: rapid access to spirocyclobutyl lactones and - lactams.
Das, Kousik; Pedada, Abhilash; Singha, Tushar; Hari, Durga Prasad; Chemical science 15 (2024) 3182–3191; doi:10.1039/d3sc05700c

data_1570586
_publ_section_title
;
 Strain-enabled radical spirocyclization cascades: rapid access to
 spirocyclobutyl lactones and - lactams.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              3182
_journal_page_last               3191
_journal_paper_doi               10.1039/d3sc05700c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C26 H25 N O3 S Se'
_chemical_formula_weight         510.49
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-04-28 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.543(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.879(6)
_cell_length_b                   8.126(3)
_cell_length_c                   19.752(7)
_cell_measurement_reflns_used    8782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6833
_cell_measurement_theta_min      2.7108
_cell_volume                     2355.1(15)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57675
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_min         2.716
_exptl_absorpt_coefficient_mu    1.711
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+4.7670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3971
_reflns_number_total             5224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05700c2.cif
_cod_data_source_block           rc_32_reduced1_a
_cod_depositor_comments
'Adding full bibliography for 1570586--1570587.cif.'
_cod_original_cell_volume        2355.0(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570586
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              91832