Silver(I)-catalyzed dual activation of propargylic alcohol and aziridine/azetidine: triggering ring-opening and endo-selective ring-closing in a cascade.
Bera, Milan; Roy, Sujit; The Journal of organic chemistry 74 (2009) 8814–8817; doi:10.1021/jo901877f

data_4029484
_publ_section_title
;
 Silver(I)-catalyzed dual activation of propargylic alcohol and
 aziridine/azetidine: triggering ring-opening and endo-selective
 ring-closing in a cascade.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8814
_journal_page_last               8817
_journal_paper_doi               10.1021/jo901877f
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C16 H24 Ag F6 P'
_chemical_formula_weight         469.20
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.839(2)
_cell_length_b                   15.667(3)
_cell_length_c                   21.444(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3641.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26486
_diffrn_reflns_theta_full        31.15
_diffrn_reflns_theta_max         31.15
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.247
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+2.5690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                1809
_reflns_number_total             2908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            '[Ag(COD)2]PF6.cif'
_cod_data_source_block           srmb_ag_cod_0m
_cod_depositor_comments
;

2021-04-11
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        3641.3(11)
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               4029484