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_4111920
_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
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 104.040(10)
_cell_angle_gamma                117.100(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2710(10)
_cell_length_b                   14.1310(10)
_cell_length_c                   20.6520(10)
_cell_measurement_temperature    296(2)
_cell_volume                     3315.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         24.98
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_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.9640
_exptl_absorpt_correction_type   'semi-empirical method scalepack'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.020(3)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         11531
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1357
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_refine_ls_shift/su_max          3.981
_refine_ls_shift/su_mean         0.120
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1735P)^2^+0.5700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.2883
_reflns_number_gt                6658
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0527828si20050429_045704.cif
_cod_data_source_block           compound9
_cod_original_cell_volume        3315.9(4)
_cod_original_formula_sum        'C70.50 H76 N9 O10'
_cod_database_code               4111920