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_1502263
_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 H34 O2'
_chemical_formula_weight         618.73
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_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
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_computing_cell_refinement       'SAINT (Bruker, 1997)'
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_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      293(2)
_diffrn_detector_area_resol_mean 'Bruker SMART CCD area-detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.14
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_exptl_absorpt_correction_T_max  0.9916
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_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                1885
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol201207b_si_002.cif
_cod_data_source_block           6a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1745.1(8)
_cod_original_sg_symbol_H-M      'P2/n  '
_cod_database_code               1502263