Transition-metal-free C(sp3)–H/C(sp3)–H dehydrogenative coupling of saturated heterocycles with N-benzyl imines
Liu, Zhengfen; Li, Minyan; Deng, Guogang; Wei, Wanshi; Feng, Ping; Zi, Quanxing; Li, Tiantian; Zhang, Hongbin; Yang, Xiaodong; Walsh, Patrick J.; Chemical Science 11 (2020) 7619–7625; doi:10.1039/D0SC00031K

data_1557695
_publ_section_title
;
 Transition-metal-free C(sp3)--H/C(sp3)--H dehydrogenative coupling of
 saturated heterocycles with N-benzyl imines
;
_journal_issue                   29
_journal_name_full               'Chemical Science'
_journal_page_first              7619
_journal_page_last               7625
_journal_paper_doi               10.1039/D0SC00031K
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C24 H23 N O'
_chemical_formula_weight         341.43
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-30 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6964
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_number            10502
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       colurless
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.330
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_refine_ls_extinction_coef       0.0044(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.986
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0924P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1794
_reflns_number_total             3376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00031k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 1557695--1557696.cif.

 Adding full bibliography for 1557695--1557696.cif.
;
_cod_original_cell_volume        1918.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557695
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              10707