Pd/PTABS: Low Temperature Etherification of Chloroheteroarenes.
Bhilare, Shatrughn; Murthy Bandaru, Siva Sankar; Shah, Jagrut; Chrysochos, Nicolas; Schulzke, Carola; Sanghvi, Yogesh S.; Kapdi, Anant R.; The Journal of organic chemistry 83 (2018) 13088–13102; doi:10.1021/acs.joc.8b01840

data_4035735
_publ_section_title
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 Pd/PTABS: Low Temperature Etherification of Chloroheteroarenes.
;
_journal_issue                   21
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13088
_journal_page_last               13102
_journal_paper_doi               10.1021/acs.joc.8b01840
_journal_volume                  83
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H23 Cl N2 O2'
_chemical_formula_sum            'C22 H23 Cl N2 O2'
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.226
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
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_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0621
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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^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3005
_reflns_number_total             6069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b01840_si_008.cif
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_cod_original_cell_volume        929.9(3)
_cod_database_code               4035735
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.976
_exptl_absorpt_special_details
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programs X-Red32 and X-Shape by STOE & Cie GmbH 2010
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_shelx_res_checksum              53337
_shelx_hkl_checksum              84888