γ- and β-Peptide Foldamers from Common Multifaceted Building Blocks: Synthesis and Structural Characterization.
Ganesh Kumar, Mothukuri; Gopi, Hosahudya N.; Organic letters 17 (2015) 4738–4741; doi:10.1021/acs.orglett.5b02263

data_1555279
_publ_section_title
;
 \g- and \b-Peptide Foldamers from Common Multifaceted Building Blocks:
 Synthesis and Structural Characterization.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4738
_journal_page_last               4741
_journal_paper_doi               10.1021/acs.orglett.5b02263
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C37 H54 N6 O8'
_chemical_formula_sum            'C37 H54 N6 O8'
_chemical_formula_weight         710.86
_chemical_name_common            Boc-UgFNMUgFNHMe
_chemical_name_systematic        Boc-UgFNMUgFNHMe
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.524(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.813(3)
_cell_length_b                   9.272(2)
_cell_length_c                   19.747(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2093.8(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36583
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_min         1.065
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       rodshape
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The voume occupied by solvent is 12.6% of the unit cell. 
;
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 2236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.758
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10361
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.758
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0559
_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^)+(0.1000P)^2^+0.7337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1528
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                6919
_reflns_number_total             10361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b02263_si_003.cif
_cod_data_source_block           P4
_cod_original_cell_volume        2093.6(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1555279
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              25713
_shelx_hkl_checksum              18516