Hybrid azine–oxamic acid molecular design: synthesis, structure, and supramolecular implications
Borth, Ketlyn Wolfart; Leal, Letícia dos Santos; Teixeira, Verônica de Carvalho; da Rocha, Grazielli; Simões, Tatiana Renata Gomes; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ04656D

data_7064339
_publ_section_title
;
 Hybrid azine--oxamic acid molecular design: synthesis, structure, and
 supramolecular implications
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7619
_journal_page_last               7634
_journal_paper_doi               10.1039/D5NJ04656D
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C22 H22 N4 O6'
_chemical_formula_structural     C22H22N4O6
_chemical_formula_sum            'C22 H22 N4 O6'
_chemical_formula_weight         438.43
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
;
2025-08-08 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                114.5540(10)
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_cell_angle_gamma                96.2670(10)
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_cell_length_b                   11.8025(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.2867
_cell_measurement_theta_min      4.2343
_cell_volume                     1042.16(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4 (2022)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Mercury (Cambridge Crystallographic Data Centre, 2019)'
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'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28275
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.999
_diffrn_reflns_theta_min         4.234
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6564
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_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0210P)^2^+0.6739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3631
_reflns_number_total             4192
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7064339--7064340.cif.'
_cod_database_code               7064339
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              65315