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_1507682
_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 H14 Au Cl2 N3 O3 S'
_chemical_formula_sum            'C12 H14 Au Cl2 N3 O3 S'
_chemical_formula_weight         548.19
_chemical_name_systematic
;
 ?
;
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_cell_angle_alpha                90.00
_cell_angle_beta                 108.020(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7170(1)
_cell_length_b                   12.6841(1)
_cell_length_c                   13.5632(2)
_cell_measurement_reflns_used    6450
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.4131
_cell_measurement_theta_min      3.4238
_cell_volume                     1589.68(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997), PLATON (Spek, 2007)'
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_computing_structure_solution    'DIRDIF-99 (Beurskens, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       CCD
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_number            6956
_diffrn_reflns_theta_full        74.59
_diffrn_reflns_theta_max         74.59
_diffrn_reflns_theta_min         4.89
_exptl_absorpt_coefficient_mu    21.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.893
_refine_diff_density_min         -2.476
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+0.7174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2971
_reflns_number_total             3100
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol300811e_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 1507681--1507682.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1507682