New Helical Foldamers: Heterogeneous Backbones with 1:2 and 2:1 α:β-Amino Acid Residue Patterns
Margaret A. Schmitt; Soo Hyuk Choi; Ilia A. Guzei; Samuel H. Gellman; Journal of the American Chemical Society 128 (2006) 4538–4539; doi:10.1021/ja060281w

data_4110544
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       iguzei@chem.wisc.edu
_publ_contact_author_fax         608-262-0381
_publ_contact_author_name
;
Guzei, Ilia A. 
;
_publ_contact_author_phone       608-263-4694
_publ_section_title
;
 New Helical Foldamers: Heterogeneous Backbones with 1:2 and 2:1
 \a:\b-Amino Acid Residue Patterns
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4538
_journal_page_last               4539
_journal_paper_doi               10.1021/ja060281w
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C56 H72 Cl6 N6 O9'
_chemical_formula_weight         1185.90
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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            6
_cell_length_a                   21.321(3)
_cell_length_b                   21.321(3)
_cell_length_c                   23.846(4)
_cell_measurement_temperature    100(2)
_cell_volume                     9388(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2504
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            132471
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         24.82
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.8603
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         10606
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.389
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_gt           0.1581
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3740
_refine_ls_wR_factor_ref         0.3981
_reflns_number_gt                7475
_reflns_number_total             10606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060281wsi20060114_022901.cif
_cod_data_source_block           gellman34
_cod_database_code               4110544