Incorporation of CF<sub>3</sub>-pseudoprolines into polyproline type II foldamers confers promising biophysical features.
Cayrou, Chloé; Walrant, Astrid; Ravault, Delphine; Guitot, Karine; Noinville, Sylvie; Sagan, Sandrine; Brigaud, Thierry; Gonzalez, Simon; Ongeri, Sandrine; Chaume, Grégory; Chemical communications (Cambridge, England) 60 (2024) 8609–8612; doi:10.1039/d4cc02895c

data_7133361
_publ_section_title
;
 Incorporation of CF<sub>3</sub>-pseudoprolines into polyproline type II
 foldamers confers promising biophysical features.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8609
_journal_page_last               8612
_journal_paper_doi               10.1039/d4cc02895c
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C47 H59 F9 N10 O13, 3(H2 O)'
_chemical_formula_sum            'C47 H65 F9 N10 O16'
_chemical_formula_weight         1197.09
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-03 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.057(19)
_cell_angle_beta                 90.07(2)
_cell_angle_gamma                93.418(18)
_cell_formula_units_Z            1
_cell_length_a                   6.7234(16)
_cell_length_b                   10.105(2)
_cell_length_c                   19.638(5)
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.1110
_cell_measurement_theta_min      3.0190
_cell_volume                     1331.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro system (CCD 42.75a 64-bit)'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_av_unetI/netI     0.1726
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10538
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        21.485
_diffrn_reflns_theta_max         21.485
_diffrn_reflns_theta_min         3.035
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       platelet
_exptl_crystal_F_000             626
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     1240
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.1101
_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^)+(0.0582P)^2^+9.0585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.2600
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                4033
_reflns_number_total             5817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02895c2.cif
_cod_data_source_block           CCA-28-L-Pro
_cod_depositor_comments          'Adding full bibliography for 7133361.cif.'
_cod_database_code               7133361
_shelx_res_checksum              35153
_shelx_hkl_checksum              45231