Tandem Michael addition/isocyanide insertion into the C-C bond: a novel access to 2-acylpyrroles and medium-ring fused pyrroles.
Zhang, Lingjuan; Xu, Xianxiu; Shao, Qiu-Rong; Pan, Ling; Liu, Qun; Organic & biomolecular chemistry 11 (2013) 7393–7399; doi:10.1039/c3ob41793j

data_7153185
_publ_section_title
;
 Tandem Michael addition/isocyanide insertion into the C-C bond: a novel
 access to 2-acylpyrroles and medium-ring fused pyrroles.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7393
_journal_page_last               7399
_journal_paper_doi               10.1039/c3ob41793j
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C20 H23 N O4 S2'
_chemical_formula_weight         405.51
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.129(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.619(2)
_cell_length_b                   5.9270(8)
_cell_length_c                   22.055(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2003.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9573
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.9414
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0060(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0537P)^2^+0.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2366
_reflns_number_total             3521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob41793j.txt
_cod_data_source_block           11
_cod_database_code               7153185