An albumin-based tumor-targeted oxaliplatin prodrug with distinctly improved anticancer activity in vivo
Mayr, Josef; Heffeter, Petra; Groza, Diana; Galvez, Luis; Koellensperger, Gunda; Roller, Alexander; Alte, Beatrix; Haider, Melanie; Berger, Walter; Kowol, Christian R.; Keppler, Bernhard K.; Chem. Sci. 8 (2017) 2241–; doi:10.1039/C6SC03862J

data_1544787
_publ_section_title
;
 An albumin-based tumor-targeted oxaliplatin prodrug with distinctly
 improved anticancer activity in vivo
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2241
_journal_paper_doi               10.1039/C6SC03862J
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C9 H18 Cl2 N4 O6 Pt, H2 O'
_chemical_formula_sum            'C9 H20 Cl2 N4 O7 Pt'
_chemical_formula_weight         562.28
_chemical_name_systematic
(OC-6-44)-Acetatodiamminedichlorido[2-(2,5-dioxopyrrolidin-1-yl)ethyl)carbamato]platinum(IV)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-17 deposited with the CCDC.
2016-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.328(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.345(5)
_cell_length_b                   10.1753(11)
_cell_length_c                   12.3345(13)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.416
_cell_measurement_theta_min      2.630
_cell_volume                     3365.1(8)
_computing_cell_refinement       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.141
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.696
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1307 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.5229.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.108
_refine_diff_density_max         2.374
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0368P)^2^+20.9744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2858
_reflns_number_total             3089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc03862j2.cif
_cod_data_source_block           joma239p1_c2c
_cod_depositor_comments
'Adding full bibliography for 1544786--1544787.cif.'
_cod_database_code               1544787
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.454
_shelx_estimated_absorpt_t_min   0.213
_shelx_res_checksum              2948