Highly efficient Ag(i)-catalyzed regioselective tandem synthesis of diversely substituted quinoxalines and benzimidazoles in water
Rustagi, Vineeta; Aggarwal, Trapti; Verma, Akhilesh K.; Green Chemistry 13 (2011) 1640–; doi:10.1039/c1gc15346c

data_7206348
_publ_section_title
;
 Highly efficient Ag(i)-catalyzed regioselective tandem synthesis of
 diversely substituted quinoxalines and benzimidazoles in water
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              1640
_journal_paper_doi               10.1039/c1gc15346c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C25 H18 N2'
_chemical_formula_sum            'C25 H18 N2'
_chemical_formula_weight         346.41
_chemical_melting_point          418
_chemical_name_common            pyrrolo(2,1-a)quinoxaline'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.251(4)
_cell_angle_beta                 84.500(3)
_cell_angle_gamma                74.527(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8589(3)
_cell_length_b                   10.2068(4)
_cell_length_c                   11.4469(4)
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.7363
_cell_measurement_theta_min      4.2857
_cell_volume                     898.24(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7733
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         72.50
_diffrn_reflns_theta_min         4.29
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.1348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                3128
_reflns_number_total             3524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1gc15346c.txt
_cod_data_source_block           3a
_cod_original_cell_volume        898.24(6)
_cod_database_code               7206348