Sustainable synthesis of structures containing quinoxaline-pseudopeptide-triazole pharmacophores via a one-pot six-component reaction
Farhid, Hassan; Araghi, Hanieh Mohammadi; Shaabani, Ahmad; Notash, Behrouz; New Journal of Chemistry 47 (2023) 3234–3241; doi:10.1039/D2NJ06207K

data_7062236
_publ_section_title
;
 Sustainable synthesis of structures containing
 quinoxaline-pseudopeptide-triazole pharmacophores via a one-pot
 six-component reaction
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3234
_journal_page_last               3241
_journal_paper_doi               10.1039/D2NJ06207K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C37 H34 Br N7 O3, H2 O'
_chemical_formula_sum            'C37 H36 Br N7 O4'
_chemical_formula_weight         722.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-06-26 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                110.62(3)
_cell_angle_beta                 90.92(3)
_cell_angle_gamma                106.07(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7966(18)
_cell_length_b                   14.281(3)
_cell_length_c                   15.932(3)
_cell_measurement_reflns_used    6267
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.60
_cell_volume                     1785.6(8)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2549
_diffrn_reflns_av_sigmaI/netI    0.2707
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.2891
_refine_ls_R_factor_gt           0.1316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2821
_refine_ls_wR_factor_ref         0.3548
_reflns_number_gt                2103
_reflns_number_total             6267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj06207k2.cif
_cod_data_source_block           khc1646-2h
_cod_depositor_comments          'Adding full bibliography for 7062236.cif.'
_cod_database_code               7062236