The co-crystal approach to improve the exposure of a water-insoluble compound: AMG 517 sorbic acid co-crystal characterization and pharmacokinetics
Annette Bak; Anu Gore; Evelyn Yanez; Mary Stanton; Sunita Tufekcic; Rashid Syed; Anna Akrami; Mark Rose; Sekhar Surapaneni; Tracy Bostick; Anthony King; Sesha Neervannan; Drazen Ostovic; Arun Koparkar; Journal of Pharmaceutical Sciences 97 (2008) 3942–3956; doi:10.1002/jps.21280

data_1548355
_publ_section_title
;
 The co-crystal approach to improve the exposure of a water-insoluble
 compound: AMG 517 sorbic acid co-crystal characterization and
 pharmacokinetics
;
_journal_name_full               'Journal of Pharmaceutical Sciences'
_journal_page_first              3942
_journal_page_last               3956
_journal_paper_doi               10.1002/jps.21280
_journal_volume                  97
_journal_year                    2008
_chemical_formula_moiety         'C26 H21 F3 N4 O4 S '
_chemical_formula_sum            'C26 H21 F3 N4 O4 S'
_chemical_formula_weight         542.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89
_cell_angle_beta                 85
_cell_angle_gamma                81
_cell_formula_units_Z            2
_cell_length_a                   4.7197
_cell_length_b                   8.8119
_cell_length_c                   29.6402
_cell_measurement_reflns_used    32
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      1.5
_cell_volume                     1212.903
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.7225
_diffrn_measured_fraction_theta_max 0.7225
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8030
_diffrn_reflns_theta_full        54.24
_diffrn_reflns_theta_max         54.24
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       21.6(62)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6041
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    34.9911    -16.1405    29.3080
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                6041
_reflns_number_total             8030
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jps21280-517sorbic.cif
_cod_data_source_block           '__dtrek'
_cod_original_cell_volume        1216.7458
_cod_original_formula_sum        'C26 H21 F3 N4 O4 S '
_cod_database_code               1548355