Multi-component anion relay cascade of 1-acetylcyclopropanecarboxamides, aldehydes and acrylonitrile: access to biscyanoethylated furo[3,2-c]pyridinones.
Lin, Shaoxia; Wei, Ying; Liang, Fushun; Zhao, Baozhong; Liu, Yanling; Liu, Pengjun; Organic & biomolecular chemistry 10 (2012) 4571–4576; doi:10.1039/c2ob25550b

data_7152391
_publ_section_title
;
 Multi-component anion relay cascade of 1-acetylcyclopropanecarboxamides,
 aldehydes and acrylonitrile: access to biscyanoethylated
 furo[3,2-c]pyridinones.
;
_journal_issue                   23
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4571
_journal_page_last               4576
_journal_paper_doi               10.1039/c2ob25550b
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C26 H25 N3 O2'
_chemical_formula_weight         411.49
_space_group_IT_number           14
_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                90.000(5)
_cell_angle_beta                 100.854(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.710(5)
_cell_length_b                   13.748(5)
_cell_length_c                   11.855(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2194.5(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.850
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9958
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                1966
_reflns_number_total             5063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25550b.txt
_cod_data_source_block           100707-lfs01-gj
_cod_database_code               7152391