Crystallographic, Topological, Antidiabetic, and Docking Evaluation of an Azo-Enamine Ligand and its Triphenyltin(IV) Coordination Polymer
Das, Anisha; Nama, Debabrata; Majumder, Chinmoy; Roy, Subhadip; Singh, S. Sureshkumar; Sandham, Alka; Pradeep Singh, Salam; Roy, Manojit; Misra, Tarun Kumar; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ03575A

data_7064342
_publ_section_title
;
 Crystallographic, topological, antidiabetic, and docking evaluation of an
 azo-enamine ligand and its triphenyltin(iv) coordination polymer
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7142
_journal_page_last               7151
_journal_paper_doi               10.1039/D5NJ03575A
_journal_volume                  50
_journal_year                    2026
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H15 N3 O4'
_chemical_formula_sum            'C16 H15 N3 O4'
_chemical_formula_weight         313.315
_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'
_symmetry_Int_Tables_number      19
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-09-17
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.09.12 svn.r2332d2e9 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2025-08-31 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.3533(3)
_cell_length_b                   12.7658(9)
_cell_length_c                   26.8421(18)
_cell_measurement_reflns_used    5265
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      3.04
_cell_volume                     1491.71(18)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-dev (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.9956
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.9956
_diffrn_reflns_Laue_measured_fraction_max 0.9956
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21625
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.9973
_diffrn_reflns_theta_full        24.9993
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.7495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0950 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.7723.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       needle
_exptl_crystal_F_000             656.484
_exptl_crystal_size_max          0.587
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.2684
_refine_diff_density_min         -0.2965
_refine_diff_density_rms         0.0674
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.0(9)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.2097
_refine_ls_goodness_of_fit_ref   1.0860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0860
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+1.7308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              31
_reflns_limit_l_min              -31
_reflns_number_gt                2308
_reflns_number_total             2614
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5nj03575a2.cif
_cod_data_source_block           L12H-OP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7064341--7064342.cif.
;
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7064342
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H29 of O37, All C(H,H) groups
 At 1.5 times of:
  H37 of O37, H4 of O4
2.a Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C34(H34a,H34b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C13(H13), C18(H18), C19(H19), C22(H22), C25(H25)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O37(H37)
;
_olex2_submission_special_instructions 'No special instructions were received'