Introducing deep eutectic solvents as biorenewable media for Au(I)-catalysed cycloisomerisation of upsilon-alkynoic acids: an unprecedented catalytic system
Maria J. Rodriguez-Alvarez; Cristian Vidal; Josefina Diez; Joaquin Garcia-Alvarez; Chem.Commun. 50 (2014) 12927–; doi:10.1039/C4cc05904B

data_7115816
_publ_section_title
;
 Introducing deep eutectic solvents as biorenewable media for
 Au(I)-catalysed cycloisomerisation of upsilon-alkynoic acids: an
 unprecedented catalytic system
;
_journal_name_full               Chem.Commun.
_journal_page_first              12927
_journal_paper_doi               10.1039/C4cc05904B
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C18 H22 Au Cl N4 O2 P2 S'
_chemical_formula_sum            'C18 H22 Au Cl N4 O2 P2 S'
_chemical_formula_weight         652.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.495(4)
_cell_angle_beta                 90.191(4)
_cell_angle_gamma                91.103(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2892(4)
_cell_length_b                   10.5717(5)
_cell_length_c                   13.9822(7)
_cell_measurement_reflns_used    6587
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      74.6079
_cell_measurement_theta_min      3.1932
_cell_volume                     1065.42(9)
_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)
;
_computing_data_collection
;
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
;
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    'PLATON (Spek, 2007)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.934
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8228
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         74.61
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    16.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.046
_refine_diff_density_max         4.331
_refine_diff_density_min         -5.647
_refine_diff_density_rms         0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.321
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0823
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2952
_reflns_number_gt                3510
_reflns_number_total             4075
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc05904b2.cif
_cod_data_source_block           3
_cod_database_code               7115816