Highly electron-donating 3,3'-diaryl-1,1'-bi(isobenzofuran)s synthesized by photochemical exocyclic [2 + 2 + 2] cycloaddition.
Zhang, Hongyu; Wakamiya, Atsushi; Yamaguchi, Shigehiro; Organic letters 10 (2008) 3591–3594; doi:10.1021/ol801358c

data_1504827
_publ_section_title
;
 Highly electron-donating 3,3'-diaryl-1,1'-bi(isobenzofuran)s synthesized
 by photochemical exocyclic [2 + 2 + 2] cycloaddition.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              3591
_journal_page_last               3594
_journal_paper_doi               10.1021/ol801358c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C32 H18 O2 S4'
_chemical_formula_weight         562.70
_chemical_name_systematic
; 
 ? 
;
_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                 92.559(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.842(5)
_cell_length_b                   5.413(3)
_cell_length_c                   22.998(11)
_cell_measurement_reflns_used    3630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      2.0717
_cell_volume                     1224.0(11)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7885
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0855
_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^)+(0.0390P)^2^+19.7845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2318
_reflns_number_gt                1860
_reflns_number_total             2254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol801358c-file004.cif
_cod_data_source_block           comp2i
_cod_original_cell_volume        1224.0(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1504827