Design, synthesis, crystal structure, photophysical behavior and aggregation-induced emission of a novel pyrene scaffold multifunctional Schiff base ligand: inhibition of digestive enzymes and docking studies
Mandal, Naba Kr; Arya, Priyanka; Raghav, Neera; Chowdhury, Shubhamoy; Naskar, Jnan Prakash; New Journal of Chemistry 47 (2023) 14551–14568; doi:10.1039/D3NJ02148C

data_7062571
_publ_section_title
;
 Design, synthesis, crystal structure, photophysical behavior and
 aggregation-induced emission of a novel pyrene scaffold multifunctional
 Schiff base ligand: inhibition of digestive enzymes and docking studies
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14551
_journal_page_last               14568
_journal_paper_doi               10.1039/D3NJ02148C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C20 H16 Br N4 O'
_chemical_formula_weight         408.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-03-10 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.405(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9500(13)
_cell_length_b                   32.855(6)
_cell_length_c                   7.9566(14)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.48
_cell_volume                     1805.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            35160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.480
_exptl_absorpt_coefficient_mu    2.293
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       needle
_exptl_crystal_F_000             828.0
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details
;
 Flack x determined using 1833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.463(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0993P)^2^+25.0887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2695
_refine_ls_wR_factor_ref         0.2876
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4947
_reflns_number_total             6368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02148c2.cif
_cod_data_source_block           LLLL_a
_cod_depositor_comments          'Adding full bibliography for 7062571.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7062571
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              4941