A Biomimetic Route for Construction of the [4+2] and [3+2] Core Skeletons of Dimeric Pyrrole-Imidazole Alkaloids and Asymmetric Synthesis of Ageliferins
Xiao Wang; Xiaolei Wang; Xianghui Tan; Jianming Lu; Kevin W. Cormier; Zhiqiang Ma; Chuo Chen; Journal of the American Chemical Society 134 (2012) 18834–18842; doi:10.1021/ja309172t

data_4118902
_publ_section_title
;
 A Biomimetic Route for Construction of the [4+2] and [3+2] Core Skeletons
 of Dimeric Pyrrole-Imidazole Alkaloids and Asymmetric Synthesis of
 Ageliferins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18834
_journal_page_last               18842
_journal_paper_doi               10.1021/ja309172t
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C48 H32 N3 O2 P Si'
_chemical_formula_weight         741.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                73.225(3)
_cell_angle_beta                 65.051(2)
_cell_angle_gamma                69.261(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9114(15)
_cell_length_b                   14.344(2)
_cell_length_c                   15.129(2)
_cell_measurement_temperature    298(2)
_cell_volume                     2343.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10729
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.9578
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10729
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+1.9233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                6962
_reflns_number_total             10729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja309172t_si_004.cif
_cod_data_source_block           shelxl
_cod_database_code               4118902