Synthesis and Direct C2 Functionalization of Imidazolium and 1,2,4-Triazolium N-Imides.
Panmand, Deepak S.; Jishkariani, Davit; Hall, C. Dennis; Steel, Peter J.; Asiri, Abdullah M.; Katritzky, Alan R.; The Journal of organic chemistry 79 (2014) 10593–; doi:10.1021/jo501746u

data_4030029
_publ_section_title
;
 Synthesis and Direct C2 Functionalization of Imidazolium and
 1,2,4-Triazolium N-Imides.
;
_journal_issue                   21
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10593
_journal_paper_doi               10.1021/jo501746u
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C23 H18 N4 O3'
_chemical_formula_sum            'C23 H18 N4 O3'
_chemical_formula_weight         398.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9849(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.87321(10)
_cell_length_b                   16.3775(3)
_cell_length_c                   19.4994(3)
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      73.7818
_cell_measurement_theta_min      2.6958
_cell_volume                     1861.70(6)
_computing_cell_refinement
; 
?
;
_computing_data_collection
; 
?
;
_computing_data_reduction
; 
?
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20377
_diffrn_reflns_theta_full        67.47
_diffrn_reflns_theta_max         67.47
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) 
(compiled Sep 14 2012,17:21:16) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour
; 
colorless
;
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
; 
block
;
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.4800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                2933
_reflns_number_total             3349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo501746u_si_003.cif
_cod_data_source_block           dsp41
_cod_depositor_comments
'Adding full bibliography for 4030029--4030031.cif.'
_cod_database_code               4030029