Diverse synthesis of novel Bisterpyridines via Suzuki-type cross-coupling.
Han, Fu She; Higuchi, Masayoshi; Kurth, Dirk G.; Organic letters 9 (2007) 559–562; doi:10.1021/ol062788h

data_1505262
_publ_section_title
;
 Diverse synthesis of novel Bisterpyridines via Suzuki-type
 cross-coupling.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              559
_journal_page_last               562
_journal_paper_doi               10.1021/ol062788h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C42 H28 N6 '
_chemical_formula_sum            'C42 H28 N6'
_chemical_formula_weight         616.72
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.330(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   28.0200(12)
_cell_length_b                   10.6337(3)
_cell_length_c                   10.9221(4)
_cell_measurement_reflns_used    6685
_cell_measurement_temperature    110.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.2
_cell_volume                     3201.6(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla, 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15519
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2897
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                1724
_reflns_number_total             2897
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol062788hsi20061116_124217.cif
_cod_data_source_block           '_14a'
_cod_original_formula_sum        'C42 H28 N6 '
_cod_database_code               1505262