Palladium-catalysed asymmetric annulations of Morita-Baylis-Hillman carbonates with allenes or alkenes <i>via</i> migratory insertion.
Huang, Jin-Yu; Qin, Xin-Ting; Rao, Han-Wen; Chen, Zhi-Chao; Zhu, Lei; Ouyang, Qin; Du, Wei; Chen, Ying-Chun; Chemical science 16 (2025) 22456–22464; doi:10.1039/d5sc06910f

data_1576041
_publ_section_title
;
 Palladium-catalysed asymmetric annulations of Morita-Baylis-Hillman
 carbonates with allenes or alkenes <i>via</i> migratory insertion.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22456
_journal_page_last               22464
_journal_paper_doi               10.1039/d5sc06910f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C32 H16 F12 O8 S4 Sr, 2(C4 H7 N2)'
_chemical_formula_sum            'C40 H30 F12 N4 O8 S4 Sr'
_chemical_formula_weight         1138.54
_chemical_name_systematic        '[2-MeIm]2[Sr(TTA)4]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-26 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.546(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9496(9)
_cell_length_b                   14.9981(10)
_cell_length_c                   13.2216(9)
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      1
_cell_volume                     2371.6(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37764
_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         25.307
_diffrn_reflns_theta_min         1.703
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6981
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0800P)^2^+2.1707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3188
_reflns_number_total             4294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06910f2.cif
_cod_data_source_block           shelx_08
_cod_depositor_comments
'Adding full bibliography for 1576040--1576044.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576041
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.582
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              14022