Strained aromatic oligoamide macrocycles as new molecular clips.
Jiang, Hua; Léger, Jean-Michel; Guionneau, Philippe; Huc, Ivan; Organic letters 6 (2004) 2985–2988; doi:10.1021/ol0488643

data_1507039
_publ_section_title
;
 Strained aromatic oligoamide macrocycles as new molecular clips.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              2985
_journal_page_last               2988
_journal_paper_doi               10.1021/ol0488643
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C42 H42 N6 O6'
_chemical_formula_weight         726.82
_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                106.18(2)
_cell_angle_beta                 96.31(2)
_cell_angle_gamma                98.80(2)
_cell_formula_units_Z            2
_cell_length_a                   9.620(2)
_cell_length_b                   13.402(2)
_cell_length_c                   15.351(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1854.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    0.0119
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5470
_diffrn_reflns_theta_full        59.96
_diffrn_reflns_theta_max         59.96
_diffrn_reflns_theta_min         4.71
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.7869
_exptl_absorpt_correction_type   'empirical method psi scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0341(19)
_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   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+0.9281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                4727
_reflns_number_total             5470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0488643si20040616_042523.cif
_cod_data_source_block           hj203
_cod_original_cell_volume        1853.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507039