Unusual Intramolecular Hydrogen Transfer in 3,5-Di(triphenylethylenyl) BODIPY Synthesis and 1,2-Migratory Shift in Subsequent Scholl Type Reaction.
Chua, Ming Hui; Huang, Kuo-Wei; Xu, Jianwei; Wu, Jishan; Organic letters 17 (2015) 4168–4171; doi:10.1021/acs.orglett.5b01916

data_1529399
_publ_section_title
;
 Unusual Intramolecular Hydrogen Transfer in 3,5-Di(triphenylethylenyl)
 BODIPY Synthesis and 1,2-Migratory Shift in Subsequent Scholl Type
 Reaction.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4168
_journal_page_last               4171
_journal_paper_doi               10.1021/acs.orglett.5b01916
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C55 H35 B F2 N2'
_chemical_formula_weight         772.66
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 98.8560(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_theta_min      2.72
_cell_volume                     3856.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.230
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_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Thin_Plate
_exptl_crystal_F_000             1608
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_refine_diff_density_max         0.383
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_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+1.8614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5538
_reflns_number_total             7044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b01916_si_005.cif
_cod_data_source_block           E390
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529399--1529401.cif.
;
_cod_database_code               1529399
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2014-3
_shelx_res_checksum              68598
_shelx_hkl_checksum              80774