Effect of Side Chains on Turns and Helices in Peptides of β3-Aminoxy Acids
Dan Yang; Yu-Hui Zhang; Bing Li; Dan-Wei Zhang; Jenny Chun-Yu Chan; Nian-Yong Zhu; Shi-Wei Luo; Yun-Dong Wu; Journal of the American Chemical Society 126 (2004) 6956–6966; doi:10.1021/ja049976s

data_4112656
_publ_section_title
;
 Effect of Side Chains on Turns and Helices in Peptides of \b3-Aminoxy
 Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6956
_journal_page_last               6966
_journal_paper_doi               10.1021/ja049976s
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C20 H31 N2 O5.50'
_chemical_formula_sum            'C20 H31 N2 O5.5'
_chemical_formula_weight         387.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           Tetrahedral
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.917(4)
_cell_length_b                   26.917(4)
_cell_length_c                   12.114(2)
_cell_measurement_temperature    301(2)
_cell_volume                     8777(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.786
_diffrn_measured_fraction_theta_max 0.786
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32214
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             3344
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0897
_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          0.2606
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                2057
_reflns_number_total             3199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049976ssi20040101_113754_2.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C20 H31 N2 O5.50'
_cod_database_code               4112656