Sustainable copper nanocomposite for multicomponent synthesis of triazolo quinolines and triazolyl benzamide derivatives and their bioactivity study
R., Nandini; Kempegowda, Byresh B.; Srinivasa, Sudhanva M.; Kshirsagar, Umesh A.; Malecki, Jan Grzegorz; Patil, Siddappa A.; Shaikh, Shoyebmohamad F.; Mane, Manoj V.; Dateer, Ramesh B.; Catalysis Science & Technology 15 (2025) 2878–2887; doi:10.1039/D4CY01225A

data_1574236
_publ_section_title
;
 Sustainable copper nanocomposite for multicomponent synthesis of triazolo
 quinolines and triazolyl benzamide derivatives and their bioactivity
 study
;
_journal_issue                   9
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              2878
_journal_page_last               2887
_journal_paper_doi               10.1039/D4CY01225A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C22 H18 N4 O2'
_chemical_formula_sum            'C22 H18 N4 O2'
_chemical_formula_weight         370.40
_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     direct
_audit_creation_date             2024-01-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-14 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.305(6)
_cell_angle_beta                 97.293(7)
_cell_angle_gamma                105.502(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7311(8)
_cell_length_b                   9.2400(7)
_cell_length_c                   12.1350(8)
_cell_measurement_reflns_used    2783
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.5200
_cell_measurement_theta_min      3.8800
_cell_volume                     919.31(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -84.00  13.00   1.00   15.39    --  -10.84 -38.00  60.00   97
  2  \w     28.00  55.00   1.00   15.39    --  -10.84  19.00-180.00   27
  3  \w     11.00  37.00   1.00   15.39    --  -10.84  77.00-120.00   26
  4  \w    -42.00  38.00   1.00   15.39    --  -10.84  77.00-150.00   80
  5  \w    -18.00  28.00   1.00   15.39    --   10.84  77.00  90.00   46
  6  \w    -16.00  36.00   1.00   15.39    --   10.84 -77.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0409837000
_diffrn_orient_matrix_UB_12      0.0499976000
_diffrn_orient_matrix_UB_13      0.0514691000
_diffrn_orient_matrix_UB_21      -0.0751556000
_diffrn_orient_matrix_UB_22      0.0000060000
_diffrn_orient_matrix_UB_23      0.0163619000
_diffrn_orient_matrix_UB_31      0.0004513000
_diffrn_orient_matrix_UB_32      -0.0638373000
_diffrn_orient_matrix_UB_33      0.0260949000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8267
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.271
_diffrn_reflns_theta_min         3.782
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0434P)^2^+0.0890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2698
_reflns_number_total             4315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cy01225a2.cif
_cod_data_source_block           nr168
_cod_depositor_comments
'Adding full bibliography for 1574234--1574238.cif.'
_cod_original_cell_volume        919.32(13)
_cod_database_code               1574236
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C22 H23 N4 O2'
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_shelx_res_checksum              48194
_shelx_hkl_checksum              62300
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.667
_oxdiff_exptl_absorpt_empirical_full_min 0.586