Grindstone chemistry: protic ionic liquid-substrate tuned green synthesis of 1,2-disubstituted and 2-substituted benzimidazoles with outstanding selectivity
Majumdar, Swapan; Chakraborty, Mithun; Pramanik, Nabyendu; Maiti, Dilip K.; RSC Advances 5 (2015) 51012–; doi:10.1039/C5RA08183A

data_7235932
_publ_section_title
;
 Grindstone chemistry: protic ionic liquid-substrate tuned green synthesis
 of 1,2-disubstituted and 2-substituted benzimidazoles with outstanding
 selectivity
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              51012
_journal_paper_doi               10.1039/C5RA08183A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C17 H18.5 N2 O'
_chemical_formula_weight         266.84
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-04 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   9.9831(18)
_cell_length_b                   19.432(4)
_cell_length_c                   30.421(5)
_cell_measurement_temperature    296(2)
_cell_volume                     5901.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20023
_diffrn_reflns_theta_full        22.10
_diffrn_reflns_theta_max         22.10
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00096(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.524
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.524
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.399
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                2714
_reflns_number_total             3653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra08183a2.cif
_cod_data_source_block           ma177_0m
_cod_original_cell_volume        5901.5(19)
_cod_original_formula_sum        'C17 H18.50 N2 O'
_cod_database_code               7235932