Design of Stable β-Hairpin Mimetics through Backbone Disulfide Bonds.
Ganesh Kumar, Mothukuri; Mali, Sachitanand M.; Raja, K. Muruga Poopathi; Gopi, Hosahudya N.; Organic letters 17 (2015) 230–233; doi:10.1021/ol503310r

data_1518484
_publ_section_title
;
 Design of Stable \b-Hairpin Mimetics through Backbone Disulfide Bonds.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              230
_journal_page_last               233
_journal_paper_doi               10.1021/ol503310r
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C54 H75 N8 O10 S, 6(O)'
_chemical_formula_sum            'C54 H75 N8 O16 S'
_chemical_formula_weight         1124.28
_chemical_name_common            Ac-UgF(D)A-(S,S)gTS-UgFU-CONH2
_chemical_name_systematic        Ac-UgF(D)A-(S,S)gTS-UgFU-CONH2
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                79.379(3)
_cell_angle_beta                 77.830(3)
_cell_angle_gamma                78.547(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1948(11)
_cell_length_b                   12.5947(14)
_cell_length_c                   13.6680(16)
_cell_measurement_temperature    100(2)
_cell_volume                     1499.6(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20903
_diffrn_reflns_point_group_measured_fraction_full 0.778
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.453
_diffrn_reflns_theta_min         1.668
_exptl_absorpt_coefficient_mu    0.125
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       rodshape
_exptl_crystal_F_000             552
_exptl_crystal_recrystallization_method 'methanol '
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 2988 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         11235
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0492
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.491
_reflns_Friedel_fraction_full    0.556
_reflns_Friedel_fraction_max     0.488
_reflns_number_gt                9878
_reflns_number_total             11235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol503310r_si_002.cif
_cod_data_source_block           Ac-UgF(D)A-(S,S)gTS-UgFU-CONH2
_cod_depositor_comments          'Adding full bibliography for 1518484.cif.'
_cod_database_code               1518484
_shelxl_version_number           2014-3
_shelx_res_checksum              76790
_shelx_hkl_checksum              84298