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_1574235
_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         'C15 H9 Cl N4, H2 O'
_chemical_formula_sum            'C15 H11 Cl N4 O'
_chemical_formula_weight         298.73
_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'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0038(8)
_cell_length_b                   12.3433(13)
_cell_length_c                   16.3586(17)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.7890
_cell_measurement_theta_min      3.8240
_cell_volume                     1414.2(3)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.944
_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    -73.00  13.00   1.00   76.57    --  -10.84 -38.00 120.00   86
  2  \w     34.00  69.00   1.00   76.57    --  -10.84  19.00  60.00   35
  3  \w    -17.00  63.00   1.00   76.57    --  -10.68  38.00 -60.00   80
  4  \w    -97.00 -63.00   1.00   76.57    --  -10.68 179.00-180.00   34
  5  \w    -92.00 -63.00   1.00   76.57    --  -10.68-179.00   0.00   29
  6  \w      7.00  32.00   1.00   76.57    --   10.68 -99.00  30.00   25
  7  \w     31.00  57.00   1.00   76.57    --   10.68  38.00-180.00   26
  8  \w    -21.00  39.00   1.00   76.57    --   10.68  77.00  60.00   60
;
_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      0.0123058000
_diffrn_orient_matrix_UB_12      0.0473739000
_diffrn_orient_matrix_UB_13      -0.0239516000
_diffrn_orient_matrix_UB_21      0.0117770000
_diffrn_orient_matrix_UB_22      -0.0324327000
_diffrn_orient_matrix_UB_23      -0.0354233000
_diffrn_orient_matrix_UB_31      -0.0998578000
_diffrn_orient_matrix_UB_32      0.0019837000
_diffrn_orient_matrix_UB_33      -0.0071957000
_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  0.0634
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14414
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.369
_diffrn_reflns_theta_min         3.528
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83207
_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            'pale yellow'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0368P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.867
_reflns_number_gt                1966
_reflns_number_total             3557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cy01225a2.cif
_cod_data_source_block           nr74_auto
_cod_depositor_comments
'Adding full bibliography for 1574234--1574238.cif.'
_cod_database_code               1574235
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C15 H9 Cl1 N4'
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15)
;
_shelx_res_checksum              57357
_shelx_hkl_checksum              9819
_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 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.795