Stereospecific cross-coupling reactions of aryl-substituted tetrahydrofurans, tetrahydropyrans, and lactones.
Tollefson, Emily J.; Dawson, David D.; Osborne, Charlotte A.; Jarvo, Elizabeth R.; Journal of the American Chemical Society 136 (2014) 14951–14958; doi:10.1021/ja5076426

data_4122804
_publ_section_title
;
 Stereospecific cross-coupling reactions of aryl-substituted
 tetrahydrofurans, tetrahydropyrans, and lactones.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14951
_journal_page_last               14958
_journal_paper_doi               10.1021/ja5076426
_journal_volume                  136
_journal_year                    2014
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_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
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_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.56
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_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.1-1, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
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_computing_structure_solution    'Bruker SHELXTL 2013/1'
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1135 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.0(6)
_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^)+(0.0349P)^2^+0.8697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2992
_reflns_number_total             3444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5076426_si_003.cif
_cod_data_source_block           erj19
_cod_depositor_comments
;Adding full bibliography for 4122803--4122806.cif.

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_database_code               4122804
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2014-2
_shelx_res_checksum              38800
_shelx_hkl_checksum              48371