Condensed Fukui function predicts innate C–H radical functionalization sites on multi-nitrogen containing fused arenes
Ma, Yuchi; Liang, Jin; Zhao, Dongmei; Chen, Yue-Lei; Shen, Jingkang; Xiong, Bing; RSC Adv. 4 (2014) 17262–; doi:10.1039/C4RA01853B

data_7235571
_publ_section_title
;
 Condensed Fukui function predicts innate C--H radical functionalization
 sites on multi-nitrogen containing fused arenes
;
_journal_issue                   33
_journal_name_full               'RSC Adv.'
_journal_page_first              17262
_journal_paper_doi               10.1039/C4RA01853B
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C9 H11 N3'
_chemical_formula_weight         161.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 95.9490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9968(2)
_cell_length_b                   4.75170(10)
_cell_length_c                   22.7801(6)
_cell_measurement_temperature    296(2)
_cell_volume                     860.95(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11629
_diffrn_reflns_theta_full        67.89
_diffrn_reflns_theta_max         67.89
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    0.620
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             344
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.1485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                1281
_reflns_number_total             1557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01853b3.cif
_cod_data_source_block           cu_2013487_0m
_cod_database_code               7235571