Crystal structure and Hirshfeld surface analysis of ketorolac tromethamine.
Shaposhnyk, Anna M.; Rudiuk, Vitalii V.; Baumer, Vyacheslav N.; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 433–437; doi:10.1107/S2056989025003226

data_2023480
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of ketorolac
 tromethamine.
;
_journal_coeditor_code           EX2090
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              433
_journal_page_last               437
_journal_paper_doi               10.1107/S2056989025003226
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C15 H12 N O3 +, C4 H12 N O3 -'
_chemical_formula_moiety         'C15 H12 N O3 +, C4 H12 N O3 -'
_chemical_formula_sum            'C19 H24 N2 O6'
_chemical_formula_weight         376.40
_chemical_name_common
;
Ketorolac tromethamine
;
_chemical_name_systematic
;
1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium
5-benzoyl-2,3-dihydro-1<i>H</i>-pyrrolizine-1-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.389(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3154(13)
_cell_length_b                   6.6466(4)
_cell_length_c                   28.0770(15)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6880
_cell_measurement_theta_min      3.3670
_cell_volume                     3767.6(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14262
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.084
_diffrn_reflns_theta_min         3.151
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0717P)^2^+0.7854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                2314
_reflns_number_total             3734
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2090.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023480.cif.'
_cod_database_code               2023480
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              68060
_shelx_res_checksum              75774