Solid supported synthesis of pyrazinyl and oxindolyl tethered ferrocenyl conjugates with unusual rotational flexibility as promising inhibitors of HEWL amyloid fibrillation and cytotoxicity
Halder, Biplob; Mitra, Amit; Mishra, Ananya; Naik, Lincoln; Sarkar, Nandini; Dhiman, Rohan; Chatterjee, Saurav; New Journal of Chemistry 48 (2024) 19876–19899; doi:10.1039/D4NJ04116J

data_7063513
_publ_section_title
;
 Solid supported synthesis of pyrazinyl and oxindolyl tethered ferrocenyl
 conjugates with unusual rotational flexibility as promising inhibitors of
 HEWL amyloid fibrillation and cytotoxicity
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19876
_journal_page_last               19899
_journal_paper_doi               10.1039/D4NJ04116J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C18 H14 Fe N2 O2'
_chemical_formula_sum            'C18 H14 Fe N2 O2'
_chemical_formula_weight         346.16
_chemical_name_systematic        SCFCMPYR
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.3500(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9180(2)
_cell_length_b                   5.91680(10)
_cell_length_c                   25.4906(2)
_cell_measurement_reflns_used    24511
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      21.6850
_cell_measurement_theta_min      1.5770
_cell_volume                     2850.87(6)
_computing_cell_refinement       CrysAlisPro1.171.39.46
_computing_data_collection       'RIGAKU Rapid'
_computing_data_reduction        CrysAlisPro1.171.39.46
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4275
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            50071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        14.862
_diffrn_reflns_theta_max         21.743
_diffrn_reflns_theta_min         1.582
_diffrn_source                   'SPring-8 BL02B1 beamline'
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         6727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+3.0912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6304
_reflns_number_total             6727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04116j2.cif
_cod_data_source_block           sc114a
_cod_depositor_comments
'Adding full bibliography for 7063513--7063515.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063513
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.995
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              16827
_shelx_hkl_checksum              88331