Cocrystals of isoliquiritigenin with enhanced pharmacokinetic performance
Xu, Jia; Huang, Yuting; Ruan, Sida; Chi, Zongliang; Qin, Kunming; Cai, Baochang; Cai, Ting; CrystEngComm 18 (2016) 8776–; doi:10.1039/C6CE01809B

data_7226987
_publ_section_title
;
 Cocrystals of isoliquiritigenin with enhanced pharmacokinetic performance
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              8776
_journal_paper_doi               10.1039/C6CE01809B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C21 H18 N2 O5'
_chemical_formula_weight         378.37
_chemical_melting_point          459
_chemical_name_systematic        'isoliquiritigenin-isonicotinamide cocrystal'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-01 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                79.871(5)
_cell_angle_beta                 78.545(4)
_cell_angle_gamma                82.818(5)
_cell_formula_units_Z            2
_cell_length_a                   6.9223(13)
_cell_length_b                   8.2857(16)
_cell_length_c                   16.275(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.24
_cell_measurement_theta_min      2.58
_cell_volume                     896.7(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0427
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5564
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.508
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+0.5897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.2000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1990
_reflns_number_total             3282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01809b2.cif
_cod_data_source_block           20151017YKDSC_0m_a
_cod_depositor_comments
'Adding full bibliography for 7226987--7226988.cif.'
_cod_database_code               7226987
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              90128