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_4035729
_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_formula_moiety         'C18 H18 N2 O'
_chemical_formula_sum            'C18 H18 N2 O'
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_cell_length_c                   19.8777(15)
_cell_measurement_reflns_used    16378
_cell_measurement_temperature    170(2)
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_cell_measurement_theta_min      3.4
_cell_volume                     1433.28(19)
_computing_cell_refinement       'X-Area by STOE & Cie GmbH 2010'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1285
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.841
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_correction_T_min  0.2755
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_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
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_exptl_crystal_size_max          0.484
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
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_refine_ls_number_parameters     194
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1070P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1879
_reflns_number_total             2931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b01840_si_001.cif
_cod_data_source_block           3j
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4035729
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.994
_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              93399
_shelx_hkl_checksum              84096