Dinuclear zinc-catalyzed enantioselective formal [3 + 2] cycloaddition of <i>N</i>-2,2,2-trifluoroethylisatin ketimines with low reactivity aurone derivatives.
Wang, Rui-Li; Jia, Shi-Kun; Guo, Ya-Jun; Yi, Yang; Hua, Yuan-Zhao; Lu, Hui-Jie; Wang, Min-Can; Organic & biomolecular chemistry 19 (2021) 8492–8496; doi:10.1039/d1ob01599k

data_7158300
_publ_section_title
;
 Dinuclear zinc-catalyzed enantioselective formal [3 + 2] cycloaddition of
 <i>N</i>-2,2,2-trifluoroethylisatin ketimines with low reactivity aurone
 derivatives.
;
_journal_issue                   39
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8492
_journal_page_last               8496
_journal_paper_doi               10.1039/d1ob01599k
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C29 H24 Br F3 N2 O5'
_chemical_formula_weight         617.41
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-02 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                113.621(8)
_cell_angle_beta                 101.541(7)
_cell_angle_gamma                100.342(7)
_cell_formula_units_Z            1
_cell_length_a                   7.0824(5)
_cell_length_b                   9.9984(8)
_cell_length_c                   11.3089(9)
_cell_measurement_temperature    293(2)
_cell_volume                     688.15(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7450
_diffrn_reflns_point_group_measured_fraction_full 0.791
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        67.108
_diffrn_reflns_theta_max         67.108
_diffrn_reflns_theta_min         4.476
_exptl_absorpt_coefficient_mu    2.584
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(16)
_refine_ls_extinction_coef       0.0043(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         3900
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0643P)^2^+0.0394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.583
_reflns_Friedel_fraction_full    0.583
_reflns_Friedel_fraction_max     0.583
_reflns_number_gt                3281
_reflns_number_total             3900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob01599k2.cif
_cod_data_source_block           202008157
_cod_depositor_comments          'Adding full bibliography for 7158300.cif.'
_cod_original_cell_volume        688.15(10)
_cod_database_code               7158300
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.782
_shelx_res_checksum              8266