Weak backbone CHO[double bond, length as m-dash]C and side chain tButBu London interactions help promote helix folding of achiral NtBu peptoids.
Angelici, G.; Bhattacharjee, N.; Roy, O.; Faure, S.; Didierjean, C.; Jouffret, L.; Jolibois, F.; Perrin, L.; Taillefumier, C.; Chemical communications (Cambridge, England) 52 (2016) 4573–4576; doi:10.1039/c6cc00375c

data_7118770
_publ_section_title
;
 Weak backbone CHO[double bond, length as m-dash]C and side chain tButBu
 London interactions help promote helix folding of achiral NtBu peptoids.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4573
_journal_page_last               4576
_journal_paper_doi               10.1039/c6cc00375c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C37 H64 N5 O6'
_chemical_formula_weight         674.93
_chemical_name_systematic        GA104
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-05 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.772(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1490(10)
_cell_length_b                   17.2409(15)
_cell_length_c                   11.1991(10)
_cell_measurement_reflns_used    14827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.283
_cell_measurement_theta_min      3.12
_cell_volume                     1921.9(3)
_computing_cell_refinement       'Bruker APEX2 v2014.11'
_computing_data_collection       'Bruker APEX2 v2014.11'
_computing_data_reduction        'Bruker SAINT software package'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2002 (Burla, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 APEX II'
_diffrn_measurement_method       'full sphere'
_diffrn_radiation_source         'fine-focus X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            185889
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.283
_diffrn_reflns_theta_min         3.120
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.98483
_exptl_absorpt_correction_T_min  0.97176
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Version 2.03'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       'broken block'
_exptl_crystal_F_000             738
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethyl acetate'
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.261
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 6014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         14705
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0779P)^2^+0.3819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                13380
_reflns_number_total             14705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00375c2.cif
_cod_data_source_block           20151116_GA104_0m
_cod_depositor_comments
'Adding full bibliography for 7118769--7118770.cif.'
_cod_database_code               7118770
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              61470
_shelx_hkl_checksum              46553