Metal-free C–H arylation of imidazoheterocycles with aryl hydrazines
Jana, Sourav; Samanta, Sadhanendu; Bagdi, Avik K.; Shirinian, Valerii Z.; Hajra, Alakananda; RSC Advances 8 (2018) 12360–; doi:10.1039/C8RA01474D

data_7230409
_publ_section_title
;
 Metal-free C--H arylation of imidazoheterocycles with aryl hydrazines
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              12360
_journal_paper_doi               10.1039/C8RA01474D
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C20 H16 N2'
_chemical_formula_weight         284.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-07 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                73.134(6)
_cell_angle_beta                 82.652(6)
_cell_angle_gamma                75.019(6)
_cell_formula_units_Z            4
_cell_length_a                   9.7875(12)
_cell_length_b                   10.5334(12)
_cell_length_c                   15.8394(18)
_cell_measurement_reflns_used    180
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.908
_cell_measurement_theta_min      1.401
_cell_volume                     1507.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.908
_diffrn_reflns_theta_min         1.346
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  .956
_exptl_absorpt_correction_T_min  .923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       VBSJ-350
_exptl_crystal_F_000             600
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .23
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.3631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5124
_reflns_number_total             7135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra01474d2.cif
_cod_data_source_block           VBSJ-350_a
_cod_database_code               7230409
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              25089