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_1555278
_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         'C39 H70 N8 O15'
_chemical_formula_sum            'C39 H70 N8 O15'
_chemical_formula_weight         891.01
_chemical_name_common            Boc-gV(NM)-gV(NM)-gV(NM)-gV(NM)-OEt
_chemical_name_systematic        Boc-gV(NM)-gV(NM)-gV(NM)-gV(NM)-OEt
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 108.442(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.319(4)
_cell_length_b                   23.446(10)
_cell_length_c                   11.396(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2362.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42575
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.74
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             882
_exptl_crystal_recrystallization_method 'EtOAc slow evoparation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         11806
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                10048
_reflns_number_total             11806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02263_si_003.cif
_cod_data_source_block           MGK_P3
_cod_original_cell_volume        2361.9(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1555278