A new insight into palladium-catalyzed reaction of 2-alkynylphenol with carbon monoxide.
Luo, Yong; Wu, Jie; Organic letters 13 (2011) 5858–5861; doi:10.1021/ol202478u

data_1502562
_publ_section_title
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 A new insight into palladium-catalyzed reaction of 2-alkynylphenol with
 carbon monoxide.
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_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5858
_journal_page_last               5861
_journal_paper_doi               10.1021/ol202478u
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C29 H18 O3'
_chemical_formula_weight         414.43
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.020(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.347(6)
_cell_length_b                   18.415(7)
_cell_length_c                   14.637(5)
_cell_measurement_reflns_used    880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.957
_cell_measurement_theta_min      2.212
_cell_volume                     4256(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17421
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.25
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_refine_diff_density_max         0.229
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_refine_ls_number_reflns         7489
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_refine_ls_R_factor_all          0.0930
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_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^)+(0.0531P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                4229
_reflns_number_total             7489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol202478u_si_001.cif
_cod_data_source_block           a10316b
_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 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1502562