Engaging the pyridine-DMAD zwitterion in a novel strategy for the selective synthesis of highly substituted benzene and cyclopentenedione derivatives.
Nair, Vijay; Pillai, Abhilash N.; Beneesh, P. B.; Suresh, Eringathodi; Organic letters 7 (2005) 4625–4628; doi:10.1021/ol051723w

data_1506709
_publ_section_title
;
 Engaging the pyridine-DMAD zwitterion in a novel strategy for the
 selective synthesis of highly substituted benzene and cyclopentenedione
 derivatives.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              4625
_journal_page_last               4628
_journal_paper_doi               10.1021/ol051723w
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C28 H22 O10'
_chemical_formula_weight         518.46
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
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_cell_length_b                   20.512(2)
_cell_length_c                   13.5322(14)
_cell_measurement_temperature    273(2)
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_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'ORTEP, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             1080
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_exptl_crystal_size_mid          0.30
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_refine_ls_extinction_method     none
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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^)+(0.0878P)^2^+0.7434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                3730
_reflns_number_total             4575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol051723wsi20050721_020343.cif
_cod_data_source_block           vijayn6m(PBB-92)
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.7434P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.7434P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1506709