A new route to 3-acyl-2-aminobenzofurans: palladium-catalysed cycloisomerisation of 2-(cyanomethyl)phenyl esters.
Murai, Masahito; Miki, Koji; Ohe, Kouichi; Chemical communications (Cambridge, England) 34 (2009) 3466–3468; doi:10.1039/b904127c

data_7104533
_publ_section_title
;
 A new route to 3-acyl-2-aminobenzofurans: palladium-catalysed
 cycloisomerisation of 2-(cyanomethyl)phenyl esters.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3466
_journal_page_last               3468
_journal_paper_doi               10.1039/b904127c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C16 H10 F3 N O2 '
_chemical_formula_sum            'C16 H10 F3 N O2'
_chemical_formula_weight         305.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.000(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   9.129(6)
_cell_length_b                   29.139(19)
_cell_length_c                   20.733(14)
_cell_measurement_reflns_used    7720
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5494(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.761
_diffrn_measured_fraction_theta_max 0.761
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21191
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     829
_refine_ls_number_reflns         9597
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0014Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                2804
_reflns_number_total             9597
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b904127c.txt
_cod_data_source_block           '__amidebezofuran8'
_cod_original_formula_sum        'C16 H10 F3 N O2 '
_cod_database_code               7104533