Chiral Induction in Quinoline-Derived Oligoamide Foldamers: Assignment of Helical Handedness and Role of Steric Effects
Christel Dolain; Hua Jiang; Jean-Michel Léger; Philippe Guionneau; Ivan Huc; Journal of the American Chemical Society 127 (2005) 12943–12951; doi:10.1021/ja0527828

data_4111918
_publ_section_title
;
 Chiral Induction in Quinoline-Derived Oligoamide Foldamers: Assignment of
 Helical Handedness and Role of Steric Effects
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12943
_journal_page_last               12951
_journal_paper_doi               10.1021/ja0527828
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C120 H131 N17 O20'
_chemical_formula_weight         2131.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.42
_cell_angle_beta                 100.110(10)
_cell_angle_gamma                93.68
_cell_formula_units_Z            2
_cell_length_a                   17.3530(10)
_cell_length_b                   18.9560(10)
_cell_length_c                   19.8840(10)
_cell_measurement_temperature    133(2)
_cell_volume                     6323.2(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.769
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measurement_device_type  'Rigaku RAXIS Rapid'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30941
_diffrn_reflns_theta_full        57.56
_diffrn_reflns_theta_max         57.56
_diffrn_reflns_theta_min         11.12
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       prism
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_extinction_coef       0.00000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2519
_refine_ls_number_reflns         18089
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.752
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1398
_refine_ls_shift/su_max          11.250
_refine_ls_shift/su_mean         0.134
_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          0.3659
_refine_ls_wR_factor_ref         0.3802
_reflns_number_gt                15465
_reflns_number_total             18089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0527828si20050429_045606.cif
_cod_data_source_block           compound2
_cod_database_code               4111918