Development of subnanomolar radiofluorinated (2-pyrrolidin-1-yl)imidazo[1,2-b]pyridazine pan-Trk inhibitors as candidate PET imaging probes
Bernard-Gauthier, Vadim; Bailey, Justin J.; Aliaga, Arturo; Kostikov, Alexey; Rosa-Neto, Pedro; Wuest, Melinda; Brodeur, Garrett M.; Bedell, Barry J.; Wuest, Frank; Schirrmacher, Ralf; Med. Chem. Commun. 6 (2015) 2184–; doi:10.1039/C5MD00388A

data_7118033
_publ_section_title
;
 Development of subnanomolar radiofluorinated
 (2-pyrrolidin-1-yl)imidazo[1,2-b]pyridazine pan-Trk inhibitors as
 candidate PET imaging probes
;
_journal_issue                   12
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              2184
_journal_paper_doi               10.1039/C5MD00388A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C25 H21 F3 N5 O2, 1.4(H2 O)'
_chemical_formula_sum            'C25 H23.8 F3 N5 O3.4'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-07 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
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_cell_measurement_reflns_used    5514
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.60
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_cell_volume                     2357.98(9)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_laue_measured_fraction_full 0.983
_diffrn_reflns_laue_measured_fraction_max 0.980
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_exptl_absorpt_correction_type   numerical
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_refine_ls_R_factor_gt           0.0726
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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^)+(0.1241P)^2^+1.7884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3236
_reflns_number_total             4601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5md00388a2.cif
_cod_data_source_block           uni1504
_cod_depositor_comments          'Adding full bibliography for 7118033.cif.'
_cod_database_code               7118033
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              64522