Exploring β-hydroxy γ-amino acids (statines) in the design of hybrid peptide foldamers.
Bandyopadhyay, Anupam; Malik, Ankita; Kumar, Mothukuri Ganesh; Gopi, Hosahudya N.; Organic letters 16 (2014) 294–297; doi:10.1021/ol403290h

data_1513537
_publ_section_title
;
 Exploring \b-hydroxy \g-amino acids (statines) in the design of hybrid
 peptide foldamers.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              294
_journal_page_last               297
_journal_paper_doi               10.1021/ol403290h
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C74 H108 N8 o21'
_chemical_formula_sum            'C37 H57 N4 O10.5'
_chemical_formula_weight         725.84
_chemical_name_systematic        Boc-U-(S,S)-Phe-U-(S,S)-Phe-OET
_space_group_IT_number           3
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      3
_symmetry_space_group_name_Hall  'P 2y'
_symmetry_space_group_name_H-M   'P 1 2 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                 102.281(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6287(14)
_cell_length_b                   10.3904(10)
_cell_length_c                   29.171(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4036.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_sigmaI/netI    0.1558
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38784
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         0.71
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Graphite monochromator'
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod shaped'
_exptl_crystal_F_000             1552
_exptl_crystal_recrystallization_method Methanol/water
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.6(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         15158
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1931
_refine_ls_R_factor_gt           0.0881
_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^)+(0.1037P)^2^+1.1912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                7215
_reflns_number_total             15158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol403290h_si_002.cif
_cod_data_source_block           P1
_cod_original_cell_volume        4036.4(7)
_cod_original_sg_symbol_H-M      'P 2'
_cod_database_code               1513537