Brønsted Acid Catalyzed PhSe Transfer versus Radical Aryl Transfer: Linear Codimerization of Styrenes and Internal Olefins.
Wu, Ping; Wang, Liandi; Wu, Kaikai; Yu, Zhengkun; Organic letters 17 (2015) 868–871; doi:10.1021/ol503731s

data_1518659
_publ_section_title
;
 Br\/onsted Acid Catalyzed PhSe Transfer versus Radical Aryl Transfer:
 Linear Codimerization of Styrenes and Internal Olefins.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              868
_journal_page_last               871
_journal_paper_doi               10.1021/ol503731s
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C25 H23 Br O S2 Se'
_chemical_formula_weight         562.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.692(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5704(13)
_cell_length_b                   11.7332(16)
_cell_length_c                   21.056(3)
_cell_measurement_reflns_used    2003
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      42.222
_cell_measurement_theta_min      5.164
_cell_volume                     2343.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16326
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.501
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.2267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                3437
_reflns_number_total             4591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol503731s_si_001.cif
_cod_data_source_block           dm14005_(compound_5k)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 1518659--1518660.cif.
;
_cod_original_cell_volume        2343.1(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1518659