Developing five-membered heterocycle substituted phosphinous acids as ligands for palladium-catalyzed Suzuki-Miyaura and Catellani reactions.
Chang, Ting-Wei; Ho, Pei-Yun; Mao, Kuo-Chung; Hong, Fung-E; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17129–17142; doi:10.1039/c5dt02611c

data_7036354
_publ_section_title
;
 Developing five-membered heterocycle substituted phosphinous acids as
 ligands for palladium-catalyzed Suzuki-Miyaura and Catellani reactions.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17129
_journal_page_last               17142
_journal_paper_doi               10.1039/c5dt02611c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C16 H18 N O P S'
_chemical_formula_sum            'C16 H18 N O P S'
_chemical_formula_weight         303.34
_space_group_IT_number           29
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_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
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_audit_update_record
;
2015-05-27 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4802(6)
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_cell_measurement_reflns_used    1445
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.7597
_cell_volume                     1564.94(15)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
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CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
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_diffrn_ambient_temperature      150(2)
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CrysAlisPro, Agilent Technologies, 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
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Empirical absorption correction using spherical harmonics, 
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             640
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_exptl_crystal_size_min          0.12
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_refine_ls_number_reflns         2349
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0433
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                2100
_reflns_number_total             2349
_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           indothio
_cod_depositor_comments
'Adding full bibliography for 7036349--7036358.cif.'
_cod_database_code               7036354