Visible Light Mediated Cyclization of Tertiary Anilines with Maleimides Using Nickel(II) Oxide Surface-Modified Titanium Dioxide Catalyst.
Tang, Jian; Grampp, Günter; Liu, Yun; Wang, Bing-Xiang; Tao, Fei-Fei; Wang, Li-Jun; Liang, Xue-Zheng; Xiao, Hui-Quan; Shen, Yong-Miao; The Journal of organic chemistry 80 (2015) 2724–2732; doi:10.1021/jo502901h

data_4030671
_publ_section_title
;
 Visible Light Mediated Cyclization of Tertiary Anilines with Maleimides
 Using Nickel(II) Oxide Surface-Modified Titanium Dioxide Catalyst.
;
_journal_issue                   5
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2724
_journal_page_last               2732
_journal_paper_doi               10.1021/jo502901h
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C28 H20 Br Cl2 N3 O4, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C30 H24 Br Cl2 N3 O5'
_chemical_formula_weight         657.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                64.051(2)
_cell_angle_beta                 88.667(3)
_cell_angle_gamma                76.613(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5950(4)
_cell_length_b                   13.7694(8)
_cell_length_c                   15.7113(12)
_cell_measurement_reflns_used    4341
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      3.01
_cell_volume                     1431.54(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11496
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.6806
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3784
_reflns_number_total             4958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo502901h_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4030670--4030672.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4030671