Rhodium-catalyzed triazole-directed C-H bond functionalization of arenes with diazo compounds.
Wang, Huanhong; Yi, Xiaofei; Cui, Yanli; Chen, Wanzhi; Organic & biomolecular chemistry 16 (2018) 8191–8195; doi:10.1039/c8ob01673a

data_7156522
_publ_section_title
;
 Rhodium-catalyzed triazole-directed C-H bond functionalization of arenes
 with diazo compounds.
;
_journal_issue                   43
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8191
_journal_page_last               8195
_journal_paper_doi               10.1039/c8ob01673a
_journal_volume                  16
_journal_year                    2018
_chemical_formula_sum            'C39 H45 N3 O6'
_chemical_formula_weight         651.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-21 deposited with the CCDC.
2018-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                63.487(11)
_cell_angle_beta                 72.881(9)
_cell_angle_gamma                74.459(11)
_cell_formula_units_Z            2
_cell_length_a                   9.6158(11)
_cell_length_b                   14.3878(19)
_cell_length_c                   15.7308(15)
_cell_measurement_reflns_used    1655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2082
_cell_measurement_theta_min      3.1680
_cell_volume                     1837.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10782
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6457
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2250
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          0.492
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1943P)^2^+0.2427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2908
_refine_ls_wR_factor_ref         0.4014
_reflns_number_gt                2472
_reflns_number_total             6457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ob01673a2.cif
_cod_data_source_block           170420_whh20170329_1
_cod_depositor_comments
'Adding full bibliography for 7156520--7156522.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7156522