Hydroxy-substituted oligopyridine dicarboxamide helical foldamers
Huc, Ivan; Maurizot, Victor; Gornitzka, Heinz; Léger, Jean-Michel; Chemical Communications  (2002) 578–; doi:10.1039/b111612f

data_7111196
_publ_section_title
;
 Hydroxy-substituted oligopyridine dicarboxamide helical foldamers
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              578
_journal_paper_doi               10.1039/b111612f
_journal_year                    2002
_chemical_formula_sum            'C142 H142 N30 O30 S4'
_chemical_formula_weight         2877.11
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           1
_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                87.660(10)
_cell_angle_beta                 70.850(10)
_cell_angle_gamma                85.940(10)
_cell_formula_units_Z            1
_cell_length_a                   13.429(3)
_cell_length_b                   14.377(7)
_cell_length_c                   19.518(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3550.2(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9165
_diffrn_reflns_theta_full        59.94
_diffrn_reflns_theta_max         59.94
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.7970
_exptl_absorpt_correction_T_min  0.6229
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(9)
_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   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1856
_refine_ls_number_reflns         9165
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.1180
_refine_ls_shift/su_max          1.018
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2787P)^2^+7.5340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3130
_refine_ls_wR_factor_ref         0.3794
_reflns_number_gt                5977
_reflns_number_total             9165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111612fsup1.cif
_cod_data_source_block           2A(DMSO_EtOH)
_cod_database_code               7111196