Species-dependent aromatase imaging in rodents, blood–brain barrier permeability, and tumor visualization with a novel 18F-labeled PET tracer, [18F]AromataPET-1
Ge, Xuan; Cheng, Xuebo; Chen, Hualong; Tong, Jinghui; Zhang, Yongzhong; Liu, Yajing; Ai, Lin; Wu, Zehui; New Journal of Chemistry 50 (2026) 5156–5166; doi:10.1039/D6NJ00151C

data_7064287
_publ_section_title
;
 Species-dependent aromatase imaging in rodents, blood--brain barrier
 permeability, and tumor visualization with a novel 18F-labeled PET
 tracer, [18F]AromataPET-1
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5156
_journal_page_last               5166
_journal_paper_doi               10.1039/D6NJ00151C
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C13 H10 F N4'
_chemical_formula_sum            'C13 H10 F N4'
_chemical_formula_weight         241.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-21 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.7270(10)
_cell_angle_beta                 95.7710(10)
_cell_angle_gamma                90.4700(10)
_cell_formula_units_Z            4
_cell_length_a                   8.3490(2)
_cell_length_b                   9.2715(2)
_cell_length_c                   15.5660(3)
_cell_measurement_reflns_used    5336
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      68.323
_cell_measurement_theta_min      2.868
_cell_volume                     1192.64(4)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295.00
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11963
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.323
_diffrn_reflns_theta_min         2.868
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0785 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.8828.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0601
_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^)+(0.1113P)^2^+0.2728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3356
_reflns_number_total             4220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00151c2.cif
_cod_data_source_block           cu_20250810_wzh_bibd_0m
_cod_depositor_comments          'Adding full bibliography for 7064287.cif.'
_cod_database_code               7064287
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25)
;
_shelx_res_checksum              65930
_olex2_submission_special_instructions 'No special instructions were received'