Direct construction of 4-aryl tetralones via visible-light-induced cyclization of styrenes with molecular oxygen
Wang, Kuai; Meng, Ling-Guo; Zhang, Qi; Wang, Lei; Green Chem. 18 (2016) 2864–; doi:10.1039/C5GC02550H

data_7224061
_publ_section_title
;
 Direct construction of 4-aryl tetralones via visible-light-induced
 cyclization of styrenes with molecular oxygen
;
_journal_issue                   9
_journal_name_full               'Green Chem.'
_journal_page_first              2864
_journal_paper_doi               10.1039/C5GC02550H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C20 H22 O'
_chemical_formula_weight         278.38
_space_group_IT_number           2
_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
_audit_update_record
;
2015-08-29 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                91.647(5)
_cell_angle_beta                 102.618(5)
_cell_angle_gamma                112.149(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4061(12)
_cell_length_b                   8.6026(12)
_cell_length_c                   12.582(2)
_cell_measurement_temperature    0(2)
_cell_volume                     816.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      0(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             300
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.147(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0568
_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^)+(0.1087P)^2^+0.2697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                2405
_reflns_number_total             2801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5gc02550h2.cif
_cod_data_source_block           tt
_cod_depositor_comments          'Adding full bibliography for 7224061.cif.'
_cod_database_code               7224061