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_1574238
_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 O'
_chemical_formula_sum            'C22 H18 N4 O'
_chemical_formula_weight         354.414
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-01-29
_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                80.581(10)
_cell_angle_beta                 89.927(9)
_cell_angle_gamma                73.743(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5949(8)
_cell_length_b                   9.8677(12)
_cell_length_c                   12.6331(14)
_cell_measurement_reflns_used    1420
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.7760
_cell_measurement_theta_min      4.2280
_cell_volume                     895.67(18)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.8410
_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    -61.00 -12.00   1.00   90.20    --  -10.68 -19.00  60.00   49
  2  \w    -41.00  -8.00   1.00   90.20    --  -10.68  77.00 -30.00   33
  3  \w    -85.00  14.00   1.00   90.20    --  -10.68 -38.00-180.00   99
  4  \w    -26.00  37.00   1.00   90.20    --  -10.68  77.00   0.00   63
  5  \w    -13.00  28.00   1.00   90.20    --   10.68  77.00-150.00   41
  6  \w      2.00  52.00   1.00   90.20    --   10.68 -99.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.1365
_diffrn_reflns_Laue_measured_fraction_full 0.9954
_diffrn_reflns_Laue_measured_fraction_max 0.8410
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8302
_diffrn_reflns_point_group_measured_fraction_full 0.9954
_diffrn_reflns_point_group_measured_fraction_max 0.8410
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90814
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       plate
_exptl_crystal_F_000             372.227
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.5011
_refine_diff_density_min         -0.5325
_refine_diff_density_rms         0.1251
_refine_ls_d_res_high            0.7201
_refine_ls_d_res_low             6.1614
_refine_ls_goodness_of_fit_ref   0.9242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9242
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          -0.0030
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1697
_reflns_number_total             4233
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cy01225a2.cif
_cod_data_source_block           nr145
_cod_depositor_comments
'Adding full bibliography for 1574234--1574238.cif.'
_cod_original_cell_volume        895.68(19)
_cod_database_code               1574238
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4a), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c)
;
_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
;