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_1555277
_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         'C31 H55 N6 O12, 1/3(C4 H8 O2)'
_chemical_formula_sum            'C32.33333 H57.66667 N6 O12.66667'
_chemical_formula_weight         733.18
_chemical_name_common            Boc-gVNM-gVNM-gVNM-OEt
_chemical_name_systematic        Boc-gVNM-gVNM-gVNM-OEt
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.800(2)
_cell_angle_beta                 106.461(2)
_cell_angle_gamma                106.157(2)
_cell_formula_units_Z            3
_cell_length_a                   15.4725(13)
_cell_length_b                   16.0538(14)
_cell_length_c                   16.749(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3482.3(8)
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48615
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.40
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod shape'
_exptl_crystal_F_000             1185
_exptl_crystal_recrystallization_method 'EtOAc slow evaporation'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The volume occupied by solvent is 19.5 percent of the unit cell.
;
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.5(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.699
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         24769
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.708
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0678
_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^)+(0.2000P)^2^+0.1995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2276
_reflns_number_gt                13133
_reflns_number_total             24769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02263_si_003.cif
_cod_data_source_block           MGK_P2
_cod_depositor_comments
;

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C97 H173 N18 O38'
_cod_original_formula_weight         2199.53
_cod_original_formula_moiety         'C31 H56 N6 O12'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        3482.3(7)
_cod_database_code               1555277