Per-Residue Program of Multiple Backbone Dihedral Angles of β-Peptoids via Backbone Substitutions.
Morimoto, Jumpei; Kim, Jungyeon; Kuroda, Daisuke; Nagatoishi, Satoru; Tsumoto, Kouhei; Sando, Shinsuke; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b10496

data_4134037
_publ_section_title
;
 Per-Residue Program of Multiple Backbone Dihedral Angles of \b-Peptoids
 via Backbone Substitutions.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10496
_journal_year                    2020
_chemical_formula_moiety         'C85 H97 N6 O5, C2 F3 O2, 4(C3 H6 O), O'
_chemical_formula_sum            'C99 H121 F3 N6 O12'
_chemical_formula_weight         1644.01
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.4048(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4338(3)
_cell_length_b                   15.0133(3)
_cell_length_c                   37.4909(7)
_cell_measurement_reflns_used    35047
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.6970
_cell_measurement_theta_min      2.8400
_cell_volume                     9192.2(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            76678
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.782
_diffrn_reflns_theta_min         2.751
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         21284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0906P)^2^+5.5185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16311
_reflns_number_total             21284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10496_si_002.cif
_cod_data_source_block           JK175_rac6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4134037
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              56913
_shelx_hkl_checksum              22316