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_7131302
_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            'C15 H16 Br N O Si'
_chemical_formula_weight         334.29
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-23 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.064(2)
_cell_angle_gamma                90
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
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_diffrn_measured_fraction_theta_full 0.985
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_limit_k_min       -29
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_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.028
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_refine_diff_density_max         1.178
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_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1566P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5201
_reflns_number_total             6438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04813b2.cif
_cod_data_source_block           CMPD4
_cod_depositor_comments
'Adding full bibliography for 7131301--7131303.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131302
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'cathereine's sonagashira bromide'
_oxdiff_exptl_absorpt_empirical_full_min 0.137
_oxdiff_exptl_absorpt_empirical_full_max 2.781
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              59328