Synthesis of Allyl Cyanamides and N-Cyanoindoles via the Palladium-Catalyzed Three-Component Coupling Reaction
Shin Kamijo; Yoshinori Yamamoto; Journal of the American Chemical Society 124 (2002) 11940–11945; doi:10.1021/ja0272742

data_4115188
_publ_section_title
;
 Synthesis of Allyl Cyanamides and N-Cyanoindoles via the
 Palladium-Catalyzed Three-Component Coupling Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11940
_journal_page_last               11945
_journal_paper_doi               10.1021/ja0272742
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C31 H24 N2 Si'
_chemical_formula_weight         452.63
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Fri Feb  2 16:02:38 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 92.62(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.984(2)
_cell_length_b                   15.374(3)
_cell_length_c                   17.950(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    286.2
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      13.8
_cell_volume                     2476.7(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      286.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00796
_diffrn_orient_matrix_UB_12      0.00058
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_diffrn_orient_matrix_UB_22      -0.06504
_diffrn_orient_matrix_UB_23      -0.00052
_diffrn_orient_matrix_UB_31      -0.11114
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_diffrn_orient_matrix_UB_33      -0.00652
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       0
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6266
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0.68
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
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_refine_diff_density_max         0.24
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0539
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_refine_ls_shift/su_mean         0.0500
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
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_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                3822
_reflns_number_total             5900
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja0272742-2_s1.cif
_cod_data_source_block           JA0272742
_cod_original_cell_volume        2476.7(6)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C31 H24 N2 Si '
_cod_database_code               4115188