A Peptoid with Extended Shape in Water.
Morimoto, Jumpei; Fukuda, Yasuhiro; Kuroda, Daisuke; Watanabe, Takumu; Yoshida, Fumihiko; Asada, Mizue; Nakamura, Toshikazu; Senoo, Akinobu; Nagatoishi, Satoru; Tsumoto, Kouhei; Sando, Shinsuke; Journal of the American Chemical Society 141 (2019) 14612–14623; doi:10.1021/jacs.9b04371

data_4127620
_publ_section_title
;
 A Peptoid with Extended Shape in Water.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14612
_journal_page_last               14623
_journal_paper_doi               10.1021/jacs.9b04371
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C2 F3 O2), C54 H67 N7 O5, H2 O'
_chemical_formula_sum            'C58 H69 F6 N7 O10'
_chemical_formula_weight         1138.20
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.075(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2506(17)
_cell_length_b                   12.5209(10)
_cell_length_c                   16.3061(14)
_cell_measurement_reflns_used    8336
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.1350
_cell_measurement_theta_min      2.5670
_cell_volume                     3006.5(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.2047
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24075
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    0.099
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 1202 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         9917
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.2153
_refine_ls_R_factor_gt           0.0961
_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^)+(0.1039P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2476
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.816
_reflns_Friedel_fraction_max     0.813
_reflns_number_gt                4597
_reflns_number_total             9917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04371_si_002.cif
_cod_data_source_block           DZ5mer
_cod_database_code               4127620
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              71291