Carbene-Mediated Transformations of 1-(Benzylideneamino)benzimidazoles
Alan R. Katritzky; Davit Jishkariani; Rajeev Sakhuja; C. Dennis Hall; Peter J. Steel; Journal of Organic Chemistry 76 (2011) 4082–4087; doi:10.1021/jo200088s

data_4026284
_publ_section_title
;
 Carbene-Mediated Transformations of 1-(Benzylideneamino)benzimidazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4082
_journal_page_last               4087
_journal_paper_doi               10.1021/jo200088s
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C17 H15 N3 O S'
_chemical_formula_sum            'C17 H15 N3 O S'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 93.502(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0373(3)
_cell_length_b                   14.2920(7)
_cell_length_c                   14.6826(8)
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_cell_measurement_temperature    114(2)
_cell_measurement_theta_max      19.67
_cell_measurement_theta_min      2.78
_cell_volume                     1473.98(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      114(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1120
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       Block
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_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.735
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
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_reflns_number_gt                1809
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo200088s_si_004.cif
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