Structural and Spectroscopic Studies of Peptoid Oligomers with α-Chiral Aliphatic Side Chains
Cindy W. Wu; Kent Kirshenbaum; Tracy J. Sanborn; James A. Patch; Kai Huang; Ken A. Dill; Ronald N. Zuckermann; Annelise E. Barron; Journal of the American Chemical Society 125 (2003) 13525–13530; doi:10.1021/ja037540r

data_4114325
_publ_contact_author_address
;Dept. of Chem. Engineering
Northwestern University
2145 Sheridan Rd.
Evanston, IL  60208
;
_publ_contact_author_email       a-barron@northwestern.edu
_publ_contact_author_fax         '(847) 491-3728'
_publ_contact_author_name        'Annelise Barron'
_publ_contact_author_phone       '(847) 491-2778'
_publ_section_title
;
 Structural and Spectroscopic Studies of Peptoid Oligomers with \a-Chiral
 Aliphatic Side Chains
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13525
_journal_page_last               13530
_journal_paper_doi               10.1021/ja037540r
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C60 H80 F6 N6 O9'
_chemical_formula_weight         1143.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   14.0023(7)
_cell_length_b                   18.9516(10)
_cell_length_c                   22.5404(11)
_cell_measurement_reflns_used    4836
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      0.0
_cell_volume                     5981.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean 1.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20244
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.9592
_exptl_absorpt_correction_type   'empirical - spherical harmonics'
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       blocky
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.513
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         6269
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.525
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2488
_reflns_number_gt                4061
_reflns_number_total             6269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037540rsi20030903_011705.cif
_cod_data_source_block           pent2
_cod_database_code               4114325