Cycloisomerization versus hydration reactions in aqueous media: a Au(III)-NHC catalyst that makes the difference.
Tomás-Mendivil, Eder; Toullec, Patrick Y.; Díez, Josefina; Conejero, Salvador; Michelet, Véronique; Cadierno, Victorio; Organic letters 14 (2012) 2520–2523; doi:10.1021/ol300811e

data_1507681
_publ_section_title
;
 Cycloisomerization versus hydration reactions in aqueous media: a
 Au(III)-NHC catalyst that makes the difference.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2520
_journal_page_last               2523
_journal_paper_doi               10.1021/ol300811e
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C12 H15 Au Cl3 N3 O3 S, C2 H6 O S'
_chemical_formula_sum            'C14 H21 Au Cl3 N3 O4 S2'
_chemical_formula_weight         662.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
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_cell_angle_beta                 107.214(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   25.769(5)
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_cell_volume                     5253(3)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997), PLATON (Spek, 2007)'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_full 0.969
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_diffrn_measurement_device       CCD
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       30
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_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    15.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17555
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.573
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_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
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_refine_ls_number_parameters     220
_refine_ls_number_reflns         4690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1565P)^2^+71.7178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2386
_reflns_number_gt                4110
_reflns_number_total             4690
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol300811e_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1507681--1507682.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1507681