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_1555276
_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_compound_source        synthesis
_chemical_formula_moiety         'C23 H42 N4 O9'
_chemical_formula_sum            'C23 H42 N4 O9'
_chemical_formula_weight         518.61
_chemical_name_common            Boc-gV(NM)-gV(NM)-OEt
_chemical_name_systematic        Boc-gV(NM)-gV(NM)-OEt
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      145
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.414(11)
_cell_length_b                   13.414(11)
_cell_length_c                   13.869(11)
_cell_measurement_temperature    100(2)
_cell_volume                     2161(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_av_sigmaI/netI    0.1339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            18901
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method 'slow evoporation'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3.8(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                3163
_reflns_number_total             5339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02263_si_003.cif
_cod_data_source_block           MGK_P1
_cod_database_code               1555276