α-Branched Amines through Radical Coupling with 2-Azaallyl Anions, Redox Active Esters and Alkenes
Duan, Shengzu; Zi, Yujin; Wang, Lingling; Cong, Jielun; Chen, Wen; Li, Minyan; Zhang, Hongbin; Yang, Xiaodong; Walsh, Patrick; Chemical Science  (2022) –; doi:10.1039/D2SC00500J

data_1566539
_publ_section_title
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 \a-Branched Amines through Radical Coupling with 2-Azaallyl Anions, Redox
 Active Esters and Alkenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00500J
_journal_year                    2022
_chemical_formula_moiety         'C37 H33 N'
_chemical_formula_sum            'C37 H33 N'
_chemical_formula_weight         491.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-07-30 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.844(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.402(5)
_cell_length_b                   9.1778(13)
_cell_length_c                   17.961(3)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      69.9807
_cell_measurement_theta_min      2.6769
_cell_volume                     5453.8(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25990
_diffrn_reflns_theta_full        70.42
_diffrn_reflns_theta_max         70.42
_diffrn_reflns_theta_min         2.67
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0963P)^2^+2.6066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                4182
_reflns_number_total             5178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00500j2.cif
_cod_data_source_block           zhb_dsz4ak
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1566539
_shelx_res_checksum              20883
_shelx_hkl_checksum              30718