Expanding the scope of peropyrenes and teropyrenes through a facile InCl3-catalyzed multifold alkyne benzannulation
Yang, Wenlong; Kazemi, Rezvan R.; Karunathilake, Nelum; Catalano, Vincent J.; Alpuche-Aviles, Mario A.; Chalifoux, Wesley A.; Organic Chemistry Frontiers 5 (2018) 2288–; doi:10.1039/C8QO00389K

data_1554331
_publ_section_title
;
 Expanding the scope of peropyrenes and teropyrenes through a facile
 InCl3-catalyzed multifold alkyne benzannulation
;
_journal_issue                   15
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              2288
_journal_paper_doi               10.1039/C8QO00389K
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C68 H74'
_chemical_formula_weight         891.27
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;
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_cell_angle_gamma                112.5660(10)
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_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
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_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5718
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1187P)^2^+0.1085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
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_reflns_number_gt                3810
_reflns_number_total             5718
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           wy041_0m
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              52875
_shelx_hkl_checksum              70907