Catalytic generation of <i>ortho</i>-quinone dimethides <i>via</i> donor/donor rhodium carbenes.
Gao, Mingchun; Ruiz, Jose M.; Jimenez, Emily; Lo, Anna; Laconsay, Croix J.; Fettinger, James C.; Tantillo, Dean J.; Shaw, Jared T.; Chemical science 14 (2023) 6443–6448; doi:10.1039/d3sc00734k

data_1569108
_publ_section_title
;
 Catalytic generation of <i>ortho</i>-quinone dimethides <i>via</i>
 donor/donor rhodium carbenes.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6443
_journal_page_last               6448
_journal_paper_doi               10.1039/d3sc00734k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C31 H25 N O4'
_chemical_formula_sum            'C31 H25 N O4'
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                75.214(3)
_cell_angle_beta                 78.879(3)
_cell_angle_gamma                68.820(2)
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_cell_length_b                   13.4445(10)
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_cell_measurement_theta_min      4.65
_cell_volume                     2290.9(3)
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_collection       'Apex3 (2019.1) (Bruker, 2019)'
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_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker Duo APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.943
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14547
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       Block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.271
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_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.248
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_refine_ls_extinction_coef       0.00103(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         7860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0496P)^2^+0.7005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7357
_reflns_number_total             7860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00734k2.cif
_cod_data_source_block           JF2999FMI
_cod_depositor_comments
'Adding full bibliography for 1569107--1569117.cif.'
_cod_database_code               1569108
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.826
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_shelx_res_checksum              51318