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_7251391
_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            'C18 H18 Cl N3 O5 S'
_chemical_formula_weight         423.86
_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
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2025-08-05 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                63.6330(10)
_cell_angle_beta                 70.7870(10)
_cell_angle_gamma                78.2130(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4206(5)
_cell_length_b                   10.9902(7)
_cell_length_c                   12.1116(8)
_cell_measurement_reflns_used    5308
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.623
_cell_measurement_theta_min      1.950
_cell_volume                     946.08(10)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            57161
_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         29.623
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7211
_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_colour            colorless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       chunk
_exptl_crystal_F_000             440
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 4-methylpyridine'
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.6954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4915
_reflns_number_total             5308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01033k2.cif
_cod_data_source_block           FUR4PIC
_cod_database_code               7251391
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              5173