Traceless Directing Groups in Radical Cascades: From Oligoalkynes to Fused Helicenes without Tethered Initiators.
Pati, Kamalkishore; Dos Passos Gomes, Gabriel; Harris, Trevor; Hughes, Audrey; Phan, Hoa; Banerjee, Tanmay; Hanson, Kenneth; Alabugin, Igor V.; Journal of the American Chemical Society 137 (2015) 1165–1180; doi:10.1021/ja510563d

data_4123263
_publ_section_title
;
 Traceless Directing Groups in Radical Cascades: From Oligoalkynes to
 Fused Helicenes without Tethered Initiators.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1165
_journal_page_last               1180
_journal_paper_doi               10.1021/ja510563d
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C24.75 H18.50 Cl1.50 O'
_chemical_formula_sum            'C24.75 H18.5 Cl1.5 O'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 78.801(2)
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_cell_formula_units_Z            4
_cell_length_a                   9.4418(11)
_cell_length_b                   14.1745(17)
_cell_length_c                   15.4015(18)
_cell_measurement_temperature    100(2)
_cell_volume                     1929.0(4)
_computing_cell_refinement       'Saint V8.27(Bruker AXS, 2011)'
_computing_data_collection       'Apex2 V2012.12-0(Bruker AXS, 2012'
_computing_data_reduction        'Saint V8.27(Bruker AXS, 2011)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Quest-photon 100 detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.9780
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2012/1(Bruker, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0896P)^2^+0.7609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                5778
_reflns_number_total             9558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja510563d_si_005.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:
'__symmetry_cell_setting' tag replaced with '_symmetry_cell_setting'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4123261--4123264.cif.
;
_cod_original_formula_sum        'C24.75 H18.50 Cl1.50 O'
_cod_database_code               4123263