PBr3-Mediated Cyclization of 1,7-Diyn-3,6-bis(propargyl carbonate)s: Synthesis of 5-Bromotetracenes.
Sun, Ning; Chen, Haoyi; Li, Xiangdong; Xu, Murong; Gan, Yi; Zhang, Liangwei; Liu, Yuanhong; The Journal of organic chemistry 82 (2017) 10051–10061; doi:10.1021/acs.joc.7b01519

data_4032838
_publ_section_title
;
 PBr3-Mediated Cyclization of 1,7-Diyn-3,6-bis(propargyl carbonate)s:
 Synthesis of 5-Bromotetracenes.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10051
_journal_page_last               10061
_journal_paper_doi               10.1021/acs.joc.7b01519
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C24 H13 Br F2'
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_cell_length_c                   11.185(2)
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_av_R_equivalents  0.0190
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         25.497
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_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0347
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0942
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_reflns_number_gt                2632
_reflns_number_total             3212
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4032838--4032839.cif.'
_cod_database_code               4032838
_shelx_estimated_absorpt_t_min   0.644
_shelx_estimated_absorpt_t_max   0.761
_shelxl_version_number           2013-4
_shelx_res_checksum              50904
_shelx_hkl_checksum              86996