Ambident Reactivity of Acetyl- and Formyl-Stabilized Phosphonium Ylides.
Byrne, Peter A.; Karaghiosoff, Konstantin; Mayr, Herbert; Journal of the American Chemical Society 138 (2016) 11272–11281; doi:10.1021/jacs.6b06264

data_4130738
_publ_section_title
;
 Ambident Reactivity of Acetyl- and Formyl-Stabilized Phosphonium Ylides.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11272
_journal_page_last               11281
_journal_paper_doi               10.1021/jacs.6b06264
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C36 H34 O P, C F3 O3 S'
_chemical_formula_sum            'C37 H34 F3 O4 P S'
_chemical_formula_weight         662.67
_chemical_name_systematic
;
(Z)-(2-(di-p-tolylmethoxy)prop-1-en-1-yl)triphenylphosphonium 
trifluoromethanesulfonate
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
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PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55960
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         4.185
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94892
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.366
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_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+3.3455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6348
_reflns_number_total             8299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b06264_si_002.cif
_cod_data_source_block           test2
_cod_database_code               4130738
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           2014-3
_shelx_res_checksum              37275
_shelx_hkl_checksum              90190