Remote Substituent Effects and Regioselective Enhancement of Electrophilic Substitutions in Helical Aromatic Oligoamides
Kolupula Srinivas; Brice Kauffmann; Christel Dolain; Jean-Michel Léger; Léon Ghosez; Ivan Huc; Journal of the American Chemical Society 130 (2008) 13210–13211; doi:10.1021/ja805178j

data_4108437
_publ_section_title
;
 Remote Substituent Effects and Regioselective Enhancement of
 Electrophilic Substitutions in Helical Aromatic Oligoamides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13210
_journal_page_last               13211
_journal_paper_doi               10.1021/ja805178j
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C63 H56 Br1.13 N8 O11.13'
_chemical_formula_weight         1193.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 90.719(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.784(2)
_cell_length_b                   15.2110(10)
_cell_length_c                   19.5670(10)
_cell_measurement_temperature    293(2)
_cell_volume                     11244.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.1401
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74139
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         72.00
_diffrn_reflns_theta_min         6.54
_exptl_absorpt_coefficient_mu    1.689
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             4947
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00011(4)
_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   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         10783
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3091
_refine_ls_wR_factor_ref         0.3166
_reflns_number_gt                5778
_reflns_number_total             10783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805178j_si_003.cif
_cod_data_source_block           end
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4108437