Bromodomain and extraterminal protein-targeted probe enables tumour visualisation <i>in vivo</i> using positron emission tomography.
Dickmann, Catherine G Fitzgerald; McDonald, Alexander F.; Huynh, Nhi; Rigopoulos, Angela; Liu, Zhanqi; Guo, Nancy; Osellame, Laura D.; Gorman, Michael A.; Parker, Michael W.; Gan, Hui K.; Scott, Andrew M.; Ackermann, Uwe; Burvenich, Ingrid J. G.; White, Jonathan M.; Chemical communications (Cambridge, England) 59 (2023) 3126–3129; doi:10.1039/d2cc04813b

data_7131301
_publ_section_title
;
 Bromodomain and extraterminal protein-targeted probe enables tumour
 visualisation <i>in vivo</i> using positron emission tomography.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3126
_journal_page_last               3129
_journal_paper_doi               10.1039/d2cc04813b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C22 H25 F N4 O6 S'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2022-08-23 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
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_diffrn_ambient_environment      N~2~
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+4.1114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2459
_reflns_number_total             3911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04813b2.cif
_cod_data_source_block           bipet1
_cod_depositor_comments
'Adding full bibliography for 7131301--7131303.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131301
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'From Catherine's Click sample 1'
_oxdiff_exptl_absorpt_empirical_full_min 0.305
_oxdiff_exptl_absorpt_empirical_full_max 2.264
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              87079