Regioselective C-H alkylation of anisoles with olefins by cationic imidazolin-2-iminato scandium(iii) alkyl complexes.
Wang, Shiyu; Zhu, Chenhao; Ning, Lichao; Li, Dawei; Feng, Xiaoming; Dong, Shunxi; Chemical science 14 (2023) 3132–3139; doi:10.1039/d2sc06725k

data_1568320
_publ_section_title
;
 Regioselective C-H alkylation of anisoles with olefins by cationic
 imidazolin-2-iminato scandium(iii) alkyl complexes.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              3132
_journal_page_last               3139
_journal_paper_doi               10.1039/d2sc06725k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C45 H58 Cl2 N5 Sc'
_chemical_formula_sum            'C45 H58 Cl2 N5 Sc'
_chemical_formula_weight         784.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-11-12 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      4.49
_cell_volume                     4287.12(19)
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_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52336
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_exptl_absorpt_correction_T_min  0.4980
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
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_refine_ls_R_factor_all          0.0382
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+2.0014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0946
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_reflns_number_gt                7070
_reflns_number_total             7744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06725k3.cif
_cod_data_source_block           dop020
_cod_depositor_comments
'Adding full bibliography for 1568319--1568323.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_res_checksum              78568