Solubility and permeability enhancement of BCS Class IV drug Ribociclib through cocrystallization
Mannava, Murali Krishna Chaitanya M.K.; Garai, Abhijit; Bommaka, Manish Kumar; Solomon, K. Anand; Nangia, Ashwini; CrystEngComm  (2022) –; doi:10.1039/D2CE01288J

data_7245724
_publ_section_title
;
 Solubility and permeability enhancement of BCS Class IV drug Ribociclib
 through cocrystallization
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01288J
_journal_year                    2022
_chemical_formula_sum            'C29 H36 N8 O3'
_chemical_formula_weight         544.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-30 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.625(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5570(6)
_cell_length_b                   29.967(2)
_cell_length_c                   11.5654(9)
_cell_measurement_reflns_used    8212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.594
_cell_measurement_theta_min      2.332
_cell_volume                     2757.0(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.1207
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16788
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_min         2.332
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       Block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_gt           0.0733
_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^)+(0.0817P)^2^+0.2190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.2015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3522
_reflns_number_total             8212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01288j2.cif
_cod_data_source_block           RBC-RES
_cod_original_cell_volume        2756.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245724
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40730
_shelx_hkl_checksum              48060