High-Yielding and Divergent Paradigm for the Synthesis of D<sub>2h</sub>-Symmetric Octakis-Substituted Pentiptycenequinones.
Vadehra, Geeta S.; Jiang, Xing; Dotson, Jordan J.; Chu, Gong M.; Garcia-Garibay, Miguel A; Organic letters 19 (2017) 1838–1841; doi:10.1021/acs.orglett.7b00606

data_1556029
_publ_section_title
;
 High-Yielding and Divergent Paradigm for the Synthesis of
 D<sub>2h</sub>-Symmetric Octakis-Substituted Pentiptycenequinones.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1838
_journal_page_last               1841
_journal_paper_doi               10.1021/acs.orglett.7b00606
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C82 H52 O2, 2(C6 H6)'
_chemical_formula_sum            'C94 H64 O2'
_chemical_formula_weight         1225.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                79.9686(10)
_cell_angle_beta                 85.4756(11)
_cell_angle_gamma                79.5603(11)
_cell_formula_units_Z            1
_cell_length_a                   9.9734(2)
_cell_length_b                   11.3386(2)
_cell_length_c                   15.3837(2)
_cell_measurement_reflns_used    6288
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.72
_cell_measurement_theta_min      2.92
_cell_volume                     1682.69(5)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25147
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.360
_diffrn_reflns_theta_min         2.920
_diffrn_source                   'I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       platelet
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.036
_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     433
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.2601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4736
_reflns_number_total             6020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b00606_si_002.cif
_cod_data_source_block           cu_gg1560s
_cod_database_code               1556029
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2014/6
_shelx_res_checksum              59049
_shelx_hkl_checksum              35222