Cocrystals of quercetin with improved solubility and oral bioavailability.
Smith, Adam J.; Kavuru, Padmini; Wojtas, Lukasz; Zaworotko, Michael J.; Shytle, R. Douglas; Molecular pharmaceutics 8 (2011) 1867–1876; doi:10.1021/mp200209j

data_1501795
_publ_section_title
;
 Cocrystals of quercetin with improved solubility and oral
 bioavailability.
;
_journal_issue                   5
_journal_name_full               'Molecular pharmaceutics'
_journal_page_first              1867
_journal_page_last               1876
_journal_paper_doi               10.1021/mp200209j
_journal_volume                  8
_journal_year                    2011
_chemical_formula_moiety         'C15 H10 O7, C6 H6 N2 O'
_chemical_formula_sum            'C21 H16 N2 O8'
_chemical_formula_weight         424.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.53(3)
_cell_angle_beta                 97.63(3)
_cell_angle_gamma                99.39(3)
_cell_formula_units_Z            2
_cell_length_a                   4.9780(10)
_cell_length_b                   12.636(3)
_cell_length_c                   15.571(3)
_cell_measurement_reflns_used    1423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.65
_cell_volume                     885.6(4)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4146
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_correction_T_min  0.9519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                1921
_reflns_number_total             2999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mp200209j_si_002.cif
_cod_data_source_block           QUEINM_(kp10)
_cod_original_cell_volume        885.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501795