Silver(I)-Diene Complexes as Versatile Catalysts for the C-Arylation of N-Tosylaziridines: Mechanistic Insight from In Situ Diagnostics
Milan Bera; Sujit Roy; Journal of Organic Chemistry 75 (2010) 4402–4412; doi:10.1021/jo100260k

data_4025506
_publ_section_title
;
 Silver(I)-Diene Complexes as Versatile Catalysts for the C-Arylation of
 N-Tosylaziridines: Mechanistic Insight from In Situ Diagnostics
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4402
_journal_page_last               4412
_journal_paper_doi               10.1021/jo100260k
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C24 H27 N O5 S'
_chemical_formula_weight         441.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.35
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.924
_cell_length_b                   10.007
_cell_length_c                   20.702
_cell_measurement_temperature    293(2)
_cell_volume                     2210.701
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.002
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4102
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.182
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+2.8840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                1902
_reflns_number_total             3886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100260k_si_002.cif
_cod_data_source_block           srmb6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2210.7
_cod_database_code               4025506