Synthesis, radiolabelling and initial biological characterisation of <sup>18</sup>F-labelled xanthine derivatives for PET imaging of Eph receptors.
Pretze, Marc; Neuber, Christin; Kinski, Elisa; Belter, Birgit; Köckerling, Martin; Caflisch, Amedeo; Steinbach, Jörg; Pietzsch, Jens; Mamat, Constantin; Organic & biomolecular chemistry 18 (2020) 3104–3116; doi:10.1039/d0ob00391c

data_7157439
_publ_section_title
;
 Synthesis, radiolabelling and initial biological characterisation of
 <sup>18</sup>F-labelled xanthine derivatives for PET imaging of Eph
 receptors.
;
_journal_issue                   16
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3104
_journal_page_last               3116
_journal_paper_doi               10.1039/d0ob00391c
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C5 H12 N2 O2'
_chemical_formula_sum            'C5 H12 N2 O2'
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_chemical_name_systematic
;
1-(3-(Methoxy)propyl)urea
;
_space_group_crystal_system      monoclinic
_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_date             january-10-2020
_audit_creation_method           'ciftab-2016 (M. K\"ockerling, 2016)'
_audit_update_record
;
2020-01-10 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.806(4)
_cell_angle_gamma                90
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_cell_length_c                   9.0926(6)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.3885
_cell_measurement_theta_min      3.3365
_cell_volume                     708.03(8)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
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_refine_ls_R_factor_all          0.0415
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.1440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1400
_reflns_number_total             1639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00391c2.cif
_cod_data_source_block           HW26-14
_cod_depositor_comments
;
Adding full bibliography for 7157438--7157439.cif.

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C10 H24 N4 O4'
_cod_original_formula_weight         264.33
_cod_original_formula_moiety         'C10 H24 N4 O4'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7157439
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2014-1
_shelx_res_checksum              40664