Strengthening Peptoid Helicity through Sequence Site-Specific Positioning of Amide Cis-Inducing <i>Nt</i>Bu monomers.
Rzeigui, Maha; Traikia, Mounir; Jouffret, Laurent; Kriznik, Alexandre; Khiari, Jameleddine; Roy, Olivier; Taillefumier, Claude; The Journal of organic chemistry  (2019) –; doi:10.1021/acs.joc.9b02916

data_4037802
_publ_section_title
;
 Strengthening Peptoid Helicity through Sequence Site-Specific Positioning
 of Amide Cis-Inducing <i>Nt</i>Bu monomers.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02916
_journal_year                    2019
_chemical_formula_sum            'C28 H53 N3 O5'
_chemical_formula_weight         511.73
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                88.79
_cell_angle_beta                 63.77
_cell_angle_gamma                60.84
_cell_formula_units_Z            1
_cell_length_a                   9.795
_cell_length_b                   9.845
_cell_length_c                   10.769
_cell_measurement_reflns_used    263
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      3.01
_cell_volume                     788.074
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57050
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.739
_diffrn_reflns_theta_min         3.656
_diffrn_source                   molybdene
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9249
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       block
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.322
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 3424 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         10894
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0743P)^2^+0.1972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.823
_reflns_number_gt                8286
_reflns_number_total             10894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02916_si_002.cif
_cod_data_source_block           MR101
_cod_original_cell_volume        788.1
_cod_database_code               4037802
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              99788