An Yb(OTf)3 and visible light relay catalyzed [3 + 2] cycloaddition/[3,3]-rearrangement/[4 + 2] cycloaddition in one pot to prepare oxazonine-fused endoperoxides
Ma, Xiao-Pan; Nong, Cai-Mei; Liang, Yu-Feng; Xu, Pei-Pei; Guo, Xiu-Yun; Liang, Cui; Pan, Cheng-Xue; Su, Gui-Fa; Mo, Dong-Liang; Green Chemistry 22 (2020) 3827–3834; doi:10.1039/D0GC00929F

data_7240449
_publ_section_title
;
 An Yb(OTf)3 and visible light relay catalyzed [3 + 2]
 cycloaddition/[3,3]-rearrangement/[4 + 2] cycloaddition in one pot to
 prepare oxazonine-fused endoperoxides
;
_journal_issue                   12
_journal_name_full               'Green Chemistry'
_journal_page_first              3827
_journal_page_last               3834
_journal_paper_doi               10.1039/D0GC00929F
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C35 H35 N O5'
_chemical_formula_weight         549.64
_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-2014/7
_audit_update_record
;
2019-10-29 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.037(7)
_cell_angle_beta                 96.282(6)
_cell_angle_gamma                100.049(8)
_cell_formula_units_Z            2
_cell_length_a                   9.3207(8)
_cell_length_b                   10.8786(12)
_cell_length_c                   14.8658(10)
_cell_measurement_reflns_used    2438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0330
_cell_measurement_theta_min      3.6650
_cell_volume                     1466.5(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11619
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.214
_diffrn_reflns_theta_min         3.538
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0504P)^2^+0.1918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3788
_reflns_number_total             6710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc00929f2.cif
_cod_data_source_block           mp-9-50(2)
_cod_depositor_comments
;Adding full bibliography for 7240449.cif.

 Adding full bibliography for 7240449.cif.
;
_cod_database_code               7240449
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              48235