Crystal structure and Hirshfeld surface analysis of anhydrous salt of levofloxacin and 4-methylbenzoic acid
Patel, Bhumi C.; Modi, Krunal M.; Reddy, J. Prakasha; Acta Crystallographica Section E Crystallographic Communications 81 (2025) 1149–1152; doi:10.1107/S2056989025010047

data_2023543
_publ_contact_author_address
;
School of Applied Material Sciences
Central University of Gujarat
Vadodara, India
;
_publ_contact_author_email       j.prakashareddy@cug.ac.in
_publ_contact_author_name        'Prakasha Reddy'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of anhydrous salt of
 levofloxacin and 4-methylbenzoic acid
;
_journal_coeditor_code           EE2021
_journal_date_accepted           2025-11-11
_journal_date_recd_electronic    2025-09-24
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1149
_journal_page_last               1152
_journal_paper_category          GO
_journal_paper_doi               10.1107/S2056989025010047
_journal_volume                  81
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C18 H21 F N3 O4 +, C8 H7 O2 -'
_chemical_formula_moiety         'C18 H21 F N3 O4 +, C8 H7 O2 -'
_chemical_formula_sum            'C26 H28 F N3 O6'
_chemical_formula_weight         497.51
_chemical_name_common
;
Levofloxacinium 4-methylbenzoate
;
_chemical_name_systematic
'4-{11-Carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}^]trideca-5,7,9(13),11-tetraen-6-yl}-1-methylpiperazin-1-ium 4-methylbenzoate'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1788(10)
_cell_length_b                   13.0274(13)
_cell_length_c                   25.979(3)
_cell_measurement_reflns_used    3952
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2429.6(5)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17036
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.235
_diffrn_reflns_theta_min         1.749
_diffrn_source                   'fine-focus sealed xray tube'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.173
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 707 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0526P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                2456
_reflns_number_total             5409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ee2021sup1.cif
_cod_data_source_block           I
_cod_database_code               2023543
_shelx_hkl_checksum              90271
_shelx_res_checksum              54685
_cod_database_fobs_code 2023543