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_7235572
_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            'C12 H17 N3'
_chemical_formula_weight         203.29
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 95.871(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.9851(18)
_cell_length_b                   14.1460(19)
_cell_length_c                   13.3141(19)
_cell_measurement_temperature    296(2)
_cell_volume                     2432.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23913
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9912
_exptl_crystal_density_diffrn    1.11
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.5144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.3010
_reflns_number_gt                2809
_reflns_number_total             4283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01853b3.cif
_cod_data_source_block           mo_2013449_0m
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        ' C12 H17 N3 '
_cod_database_code               7235572