Heterocyclic radical mediated synthesis and fluorescence properties of conjugated polyene ketones.
Zhang, Xiangdong; Ye, Junwei; Wang, Suning; Gong, Weitao; Lin, Yuan; Ning, Guiling; Organic letters 13 (2011) 3608–3611; doi:10.1021/ol201207b

data_1502261
_publ_section_title
;
 Heterocyclic radical mediated synthesis and fluorescence properties of
 conjugated polyene ketones.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              3608
_journal_page_last               3611
_journal_paper_doi               10.1021/ol201207b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C46 H36 O2'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 100.349(4)
_cell_angle_gamma                112.149(4)
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_cell_length_b                   11.8162(6)
_cell_length_c                   16.8778(10)
_cell_measurement_reflns_used    7561
_cell_measurement_temperature    273(2)
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_cell_volume                     1667.34(17)
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_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
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_refine_ls_R_factor_all          0.0987
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
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_reflns_number_gt                4355
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol201207b_si_002.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1667.34(16)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1502261