Enantioselective dearomative [3+2] annulation of 5-amino-isoxazoles with quinone monoimines.
Liu, Hui; Yan, Yingkun; Zhang, Jiayan; Liu, Min; Cheng, Shaobing; Wang, Zhouyu; Zhang, Xiaomei; Chemical communications (Cambridge, England) 56 (2020) 13591–13594; doi:10.1039/d0cc05807f

data_7127416
_publ_section_title
;
 Enantioselective dearomative [3+2] annulation of 5-amino-isoxazoles with
 quinone monoimines.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13591
_journal_page_last               13594
_journal_paper_doi               10.1039/d0cc05807f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C22 H25 N3 O6 S'
_chemical_formula_weight         459.51
_chemical_compound_source        'From datablock 201912334_CCDC1'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-27 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.913(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6772(5)
_cell_length_b                   6.3645(4)
_cell_length_c                   15.4108(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1142.65(10)
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9411
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        67.055
_diffrn_reflns_theta_max         67.055
_diffrn_reflns_theta_min         3.794
_exptl_absorpt_coefficient_mu    1.629
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 1114 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3625
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0620P)^2^+0.1026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.755
_reflns_Friedel_fraction_max     0.755
_reflns_number_gt                3302
_reflns_number_total             3625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05807f2.cif
_cod_data_source_block           201912334_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7127414--7127417.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7127416
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              38616