Double Isocyanide Cyclization: A Synthetic Strategy for Two-Carbon-Tethered Pyrrole/Oxazole Pairs
Yifei Li; Xianxiu Xu; Jing Tan; Chunyu Xia; Dawei Zhang; Qun Liu; Journal of the American Chemical Society 133 (2011) 1775–1777; doi:10.1021/ja110864t

data_4105643
_publ_section_title
;
 Double Isocyanide Cyclization: A Synthetic Strategy for
 Two-Carbon-Tethered Pyrrole/Oxazole Pairs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1775
_journal_page_last               1777
_journal_paper_doi               10.1021/ja110864t
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C58 H56 Cl2 N6 O12 S2'
_chemical_formula_weight         1164.11
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.488(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.816(3)
_cell_length_b                   8.6000(13)
_cell_length_c                   32.975(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5602.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15290
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.259
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             2432
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5543
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+1.1947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                3071
_reflns_number_total             5543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110864t_si_002.cif
_cod_data_source_block           mm
_cod_database_code               4105643