Structural insights into the multi-component solid forms of aminocaproic acid and aminomethyl benzoic acid: mechanochemical approach for the preparation of salt forms
Kanagavel, Manimurugan; Nechipadappu, Sunil Kumar; CrystEngComm  (2026) –; doi:10.1039/D5CE00830A

data_7251399
_publ_section_title
;
 Structural insights into the multi-component solid forms of aminocaproic
 acid and aminomethyl benzoic acid: mechanochemical approach for the
 preparation of salt forms
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00830A
_journal_year                    2026
_chemical_formula_moiety         '2(C6 H14 N O2), C4 H6 O6, C4 H4 O6'
_chemical_formula_sum            'C20 H38 N2 O16'
_chemical_formula_weight         562.52
_chemical_name_common            'Aminocaproic acid-tartarate'
_chemical_name_systematic        'Aminocaproic acid-tartarate'
_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
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-11-12 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                79.9178(12)
_cell_angle_beta                 80.8899(12)
_cell_angle_gamma                88.4671(13)
_cell_formula_units_Z            2
_cell_length_a                   8.6376(3)
_cell_length_b                   9.5114(4)
_cell_length_c                   15.9873(6)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.204
_cell_measurement_theta_min      2.388
_cell_volume                     1276.85(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38215
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7015
_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    1.463
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0540P)^2^+0.3086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5417
_reflns_number_total             7796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00830a2.cif
_cod_data_source_block           KB914_0m
_cod_database_code               7251399
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              59692