Conditional generation of free radicals by selective activation of alkoxyamines: towards more effective and less toxic targeting of brain tumors.
Piris, Patricia; Buric, Duje; Yamasaki, Toshihide; Huchedé, Paul; Rossi, Maïlys; Matteudi, Mélanie; Montero, Marie-Pierre; Rodallec, Anne; Appay, Romain; Roux, Christine; Combes, Sébastien; Pasquier, Eddy; Castets, Marie; André, Nicolas; Brémond, Paul; Carré, Manon; Chemical science 14 (2023) 7988–7998; doi:10.1039/d3sc01315d

data_1569404
_publ_section_title
;
 Conditional generation of free radicals by selective activation of
 alkoxyamines: towards more effective and less toxic targeting of brain
 tumors.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              7988
_journal_page_last               7998
_journal_paper_doi               10.1039/d3sc01315d
_journal_volume                  14
_journal_year                    2023
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C23 H38 F3 N2 O5 P1'
_chemical_formula_sum            'C23 H38 F3 N2 O5 P'
_chemical_formula_weight         510.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-03-22T11:18:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-09-14 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.722(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7802(3)
_cell_length_b                   23.3448(7)
_cell_length_c                   13.2357(4)
_cell_measurement_reflns_used    22356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.84
_cell_measurement_wavelength     0.71073
_cell_volume                     2807.35(15)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22356
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.15
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1105P)^2^+0.9055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                2695
_reflns_number_total             5453
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d3sc01315d2.cif
_cod_data_source_block           ck3major
_cod_depositor_comments
'Adding full bibliography for 1569404--1569405.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H38 F3 N2 O5 P1'
_cod_database_code               1569404