Synthesis and folding propensity of aliphatic oligoureas containing repeats of proline-type units.
Fremaux, Juliette; Kauffmann, Brice; Guichard, Gilles; The Journal of organic chemistry 79 (2014) 5494–5502; doi:10.1021/jo5006075

data_4029480
_publ_section_title
;
 Synthesis and folding propensity of aliphatic oligoureas containing
 repeats of proline-type units.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5494
_journal_page_last               5502
_journal_paper_doi               10.1021/jo5006075
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C55 H103 N18 O11'
_chemical_formula_weight         1192.55
_chemical_name_systematic
;
 ?
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.379(2)
_cell_length_b                   33.918(7)
_cell_length_c                   19.627(4)
_cell_measurement_temperature    213(2)
_cell_volume                     6823(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.654
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.654
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.614
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         55.094
_diffrn_reflns_theta_min         2.279
_exptl_absorpt_coefficient_mu    0.672
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       needle
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 6519 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       0.00033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1550
_refine_ls_number_reflns         15187
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+5.5657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1384
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.572
_reflns_Friedel_fraction_max     0.826
_reflns_number_gt                14560
_reflns_number_total             15187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5006075_si_002.cif
_cod_data_source_block           jf100
_cod_depositor_comments
'Adding full bibliography for 4029480--4029481.cif.'
_cod_database_code               4029480
_shelxl_version_number           2013-4
_shelx_res_checksum              86716
_shelx_hkl_checksum              22063