From amides to thioamides: understanding enhanced anion binding in acyclic receptors
Akhtar, Nasim; Lekanne Deprez, Siebe; Jayawardana, Senuri G.; Davis, Macallister; Fonseca Guerra, Célia; García-López, Víctor; RSC Advances 15 (2025) 46908–46913; doi:10.1039/D5RA08433D

data_7251361
_publ_section_title
;
 From amides to thioamides: understanding enhanced anion binding in
 acyclic receptors
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              46908
_journal_page_last               46913
_journal_paper_doi               10.1039/D5RA08433D
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C30 H28 Cl0 N2 O2'
_chemical_formula_sum            'C30 H28 Cl0 N2 O2'
_chemical_formula_weight         448.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-10-08 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.246(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5813(14)
_cell_length_b                   27.725(4)
_cell_length_c                   9.8074(15)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.62
_cell_measurement_theta_min      3.19
_cell_volume                     2375.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21807
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.719
_diffrn_reflns_theta_min         3.188
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.7688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.8371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3960
_reflns_number_total             4339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra08433d2.cif
_cod_data_source_block           cu_MDavis11_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251361
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              77165