Expanding the registry of aromatic amide foldamers: folding, photochemistry and assembly using diaza-anthracene units.
Berni, Emanuela; Dolain, Christel; Kauffmann, Brice; Léger, Jean-Michel; Zhan, Chuanlang; Huc, Ivan; The Journal of organic chemistry 73 (2008) 2687–2694; doi:10.1021/jo702602w

data_4029573
_publ_section_title
;
 Expanding the registry of aromatic amide foldamers: folding,
 photochemistry and assembly using diaza-anthracene units.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2687
_journal_page_last               2694
_journal_paper_doi               10.1021/jo702602w
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C70 H100 N4 O12'
_chemical_formula_weight         1189.54
_space_group_IT_number           2
_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                105.70(2)
_cell_angle_beta                 102.39(2)
_cell_angle_gamma                96.23(2)
_cell_formula_units_Z            1
_cell_length_a                   10.236(2)
_cell_length_b                   11.502(3)
_cell_length_c                   16.042(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1747.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5179
_diffrn_reflns_theta_full        59.96
_diffrn_reflns_theta_max         59.96
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_correction_T_min  0.7495
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0107(14)
_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   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.208
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+0.9695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2793
_reflns_number_gt                3301
_reflns_number_total             5179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo702602w-file002.cif
_cod_data_source_block           ih3159
_cod_original_cell_volume        1747.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4029573