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_4029481
_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            'C58 H111 N19 O11'
_chemical_formula_weight         1250.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.609(4)
_cell_length_b                   20.000(4)
_cell_length_c                   21.577(4)
_cell_measurement_temperature    213(2)
_cell_volume                     7677(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.489
_diffrn_measured_fraction_theta_max 0.947
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.489
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.383
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         47.829
_diffrn_reflns_theta_min         2.142
_exptl_absorpt_coefficient_mu    0.621
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             2720
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 1492 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.4(3)
_refine_ls_extinction_coef       0.0000
_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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         5332
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1448P)^2^+15.5083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2237
_reflns_Friedel_coverage         0.520
_reflns_Friedel_fraction_full    0.270
_reflns_Friedel_fraction_max     0.531
_reflns_number_gt                4725
_reflns_number_total             5332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5006075_si_003.cif
_cod_data_source_block           jf126_sq_d
_cod_depositor_comments
'Adding full bibliography for 4029480--4029481.cif.'
_cod_database_code               4029481
_shelxl_version_number           2013-4
_shelx_res_checksum              62042
_shelx_hkl_checksum              70909