Catalytic One-Pot Synthesis of Cyclic Amidines by Virtue of Tandem Reactions Involving Intramolecular Hydroamination under Mild Conditions
Sukbok Chang; Minjae Lee; Doo Young Jung; Eun Jeong Yoo; Seung Hwan Cho; Sun Kyu Han; Journal of the American Chemical Society 128 (2006) 12366–12367; doi:10.1021/ja064788i

data_4110919
_publ_section_title
;
 Catalytic One-Pot Synthesis of Cyclic Amidines by Virtue of Tandem
 Reactions Involving Intramolecular Hydroamination under Mild Conditions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12366
_journal_page_last               12367
_journal_paper_doi               10.1021/ja064788i
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C18 H20 N2 O2 S'
_chemical_formula_weight         328.42
_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                 113.707(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.992(8)
_cell_length_b                   20.362(15)
_cell_length_c                   8.962(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1670(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.818
_diffrn_measured_fraction_theta_max 0.818
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.1371
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4506
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.205
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             696
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                1635
_reflns_number_total             3232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064788isi20060706_025437.cif
_cod_data_source_block           sbc50
_cod_database_code               4110919