Exploring Desolvation-Driven Polymorph Formation via Multicomponent Crystals of Furosemide
Nomnganga, Yamkela; Oluwole, David O.; Venter, Gerhard A.; Benyei, Attila; Bathori, Nikoletta B.; CrystEngComm  (2025) –; doi:10.1039/D5CE01033K

data_7251388
_publ_section_title
;
 Exploring Desolvation-Driven Polymorph Formation via Multicomponent
 Crystals of Furosemide
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE01033K
_journal_year                    2025
_chemical_formula_sum            'C19 H22 Cl N3 O6 S'
_chemical_formula_weight         455.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-10-08 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0757(3)
_cell_length_b                   19.3352(11)
_cell_length_c                   20.7883(12)
_cell_measurement_reflns_used    5698
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.586
_cell_measurement_theta_min      1.438
_cell_volume                     2040.2(2)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.586
_diffrn_reflns_theta_min         1.438
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       chunk
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0337P)^2^+0.8633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5353
_reflns_number_total             5698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01033k2.cif
_cod_data_source_block           fur24lutw
_cod_database_code               7251388
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.987
_exptl_absorpt_special_details
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_shelx_res_checksum              52723