Crystal engineering of the cystic fibrosis drug ivacaftor: salts, solvates and hydrate forms with solubility and stability studies
Doguparthi, Naga Prathyusha; Kanagavel, Manimurugan; Samreen, Sabiqa; Navya, Yaramala; Soujanya, Yarasi; Swain, Debasish; Nechipadappu, Sunil Kumar; CrystEngComm 28 (2026) 1621–1635; doi:10.1039/D5CE01068C

data_7251466
_publ_section_title
;
 Crystal engineering of the cystic fibrosis drug ivacaftor: salts,
 solvates and hydrate forms with solubility and stability studies
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1621
_journal_page_last               1635
_journal_paper_doi               10.1039/D5CE01068C
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C24 H28 N2 O3, C10 H18 O, H2 O'
_chemical_formula_sum            'C34 H48 N2 O5'
_chemical_formula_weight         564.74
_chemical_name_systematic        'ivacaftor-geranil monohydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-10 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                84.592(13)
_cell_angle_beta                 81.785(15)
_cell_angle_gamma                68.743(11)
_cell_formula_units_Z            2
_cell_length_a                   8.159(6)
_cell_length_b                   9.147(5)
_cell_length_c                   23.118(16)
_cell_measurement_reflns_used    5844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.4
_cell_volume                     1589.7(18)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  '<i>SHELXL2014</i> (Sheldrick, 2015)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22630
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.250
_diffrn_reflns_theta_min         2.514
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6385
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0716
_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^)+(0.1059P)^2^+0.8541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3856
_reflns_number_total             6385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01068c2.cif
_cod_data_source_block           kb1784_0m_sx
_cod_depositor_comments
'Adding full bibliography for 7251465--7251473.cif.'
_cod_original_cell_volume        1589.6(18)
_cod_database_code               7251466
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              51049