Regiodivergent heterocyclization: a strategy for the synthesis of substituted pyrroles and furans using alpha-formyl ketene dithioacetals as common precursors
Ting Wu; Ling Pan; Xianxiu Xu; Qun Liu; Chem.Commun. 50 (2014) 1797–; doi:10.1039/c3cc48546c

data_7111911
_publ_section_title
;
 Regiodivergent heterocyclization: a strategy for the synthesis of
 substituted pyrroles and furans using alpha-formyl ketene dithioacetals
 as common precursors
;
_journal_name_full               Chem.Commun.
_journal_page_first              1797
_journal_paper_doi               10.1039/c3cc48546c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C19 H23 N O4 S2'
_chemical_formula_sum            'C19 H23 N O4 S2'
_chemical_formula_weight         393.50
_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                81.7010(10)
_cell_angle_beta                 86.1890(10)
_cell_angle_gamma                78.4900(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6230(6)
_cell_length_b                   10.8704(7)
_cell_length_c                   10.8806(7)
_cell_measurement_reflns_used    3829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.9
_cell_volume                     988.18(11)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5443
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.4217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                3270
_reflns_number_total             3829
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc48546c.txt
_cod_data_source_block           4a
_cod_database_code               7111911