A Bifunctional Photoaminocatalyst for the Alkylation of Aldehydes: Design, Analysis, and Mechanistic Studies
Rigotti, Thomas; Casado-Sánchez, Antonio; Cabrera, Silvia; Pérez-Ruiz, Raúl; Liras, Marta; de la Peña O’Shea, Víctor A.; Alemán, José; ACS Catalysis 8 (2018) 5928–; doi:10.1021/acscatal.8b01331

data_4515679
_publ_section_title
;
 A Bifunctional Photoaminocatalyst for the Alkylation of Aldehydes:
 Design, Analysis, and Mechanistic Studies
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              5928
_journal_paper_doi               10.1021/acscatal.8b01331
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C24 H20 N2 O2 S'
_chemical_formula_weight         400.48
_chemical_name_common            TR-82_1DIAST
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.797(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3859(4)
_cell_length_b                   14.0495(6)
_cell_length_c                   19.8207(10)
_cell_measurement_reflns_used    5059
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      18.9177
_cell_measurement_theta_min      2.5235
_cell_volume                     2046.24(18)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32083
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.281
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0889P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                4318
_reflns_number_total             7378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs8b01331_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        2046.24(17)
_cod_database_code               4515679