Macrocyclic arylopeptoids ‒ a novel type of cyclic N-alkylated aromatic oligoamides forming nanotubular assemblies
Thomas Hjelmgaard; Olivier Roy; Lionel Nauton; Malika El-Ghozzi; Daniel Avignant; Claude Didierjean; Claude Taillefumier; Sophie Faure; Chem.Commun. 50 (2014) 3564–; doi:10.1039/C4CC00821A

data_7112140
_publ_section_title
;
 Macrocyclic arylopeptoids -- a novel type of cyclic N-alkylated aromatic
 oligoamides forming nanotubular assemblies
;
_journal_name_full               Chem.Commun.
_journal_page_first              3564
_journal_paper_doi               10.1039/C4CC00821A
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C66 H78 N6 O6, 2.67(C2 H3 N), 0.59(H2 O)'
_chemical_formula_sum            'C71.34 H87.2 N8.67 O6.59'
_chemical_formula_weight         1171.71
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-15T22:44:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.119(2)
_cell_length_b                   14.712(3)
_cell_length_c                   27.909(6)
_cell_measurement_reflns_used    5654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.18
_cell_measurement_theta_min      4.92
_cell_measurement_wavelength     0.71073
_cell_volume                     13599(4)
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1608
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60660
_diffrn_reflns_theta_full        20.18
_diffrn_reflns_theta_max         20.18
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5029.6
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.114
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+56.6601P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.229
_refine_ls_wR_factor_ref         0.2466
_reflns_number_gt                4796
_reflns_number_total             6501
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc00821a.cif
_cod_data_source_block           o-3b
_cod_original_formula_sum        'C71.34 H87.20 N8.67 O6.59'
_cod_database_code               7112140