Pressure-induced phase behaviour and compressibility of the racemic and chiral solid forms, ofloxacin and levofloxacin
Gasol-Cardona, Julia; Ward, Martin R.; Comboni, Davide; Hanfland, Micheal; Scatena, Rebecca; Warren, Mark R.; Maloney, Andrew G. P.; Oswald, Iain D. H.; CrystEngComm 27 (2025) 7662–7676; doi:10.1039/D5CE00855G

data_7251172
_publ_section_title
;
 Pressure-induced phase behaviour and compressibility of the racemic and
 chiral solid forms, ofloxacin and levofloxacin
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7662
_journal_page_last               7676
_journal_paper_doi               10.1039/D5CE00855G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C18 H20 F N3 O4'
_chemical_formula_sum            'C18 H20 F N3 O4'
_chemical_formula_weight         361.37
_chemical_name_systematic        Ofloxacin
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-19 deposited with the CCDC.	2025-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.951(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.443(9)
_cell_length_b                   6.0167(7)
_cell_length_c                   15.7781(17)
_cell_measurement_pressure       5.2
_cell_measurement_reflns_used    3791
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.285
_cell_measurement_theta_min      2.649
_cell_volume                     2631.5(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.350
_diffrn_measured_fraction_theta_max 0.350
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.350
_diffrn_reflns_Laue_measured_fraction_max 0.350
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3791
_diffrn_reflns_point_group_measured_fraction_full 0.350
_diffrn_reflns_point_group_measured_fraction_max 0.350
_diffrn_reflns_theta_full        23.285
_diffrn_reflns_theta_max         23.285
_diffrn_reflns_theta_min         2.649
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Nitrobenzene'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.099
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         666
_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0534P)^2^+0.3586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                469
_reflns_number_total             666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00855g2.cif
_cod_data_source_block           OFLO_5p2
_cod_depositor_comments
'Adding full bibliography for 7251165--7251187.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251172
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              71416