Relative Helix-Helix Conformations in Branched Aromatic Oligoamide Foldamers
Nicolas Delsuc; Stéphane Massip; Jean-Michel Léger; Brice Kauffmann; Ivan Huc; Journal of the American Chemical Society 133 (2011) 3165–3172; doi:10.1021/ja110677a

data_4105711
_publ_section_title
;
 Relative Helix-Helix Conformations in Branched Aromatic Oligoamide
 Foldamers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3165
_journal_page_last               3172
_journal_paper_doi               10.1021/ja110677a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C498 H532 Cl34 N70 O87'
_chemical_formula_weight         10095.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.125(10)
_cell_angle_beta                 80.486(9)
_cell_angle_gamma                63.721(10)
_cell_formula_units_Z            2
_cell_length_a                   29.831(3)
_cell_length_b                   33.225(4)
_cell_length_c                   34.490(4)
_cell_measurement_reflns_used    13844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.35
_cell_measurement_theta_min      1.56
_cell_volume                     28821(6)
_computing_data_collection       CrysrAlisPro
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Superflip, (Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 1.56
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.1254
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            107008
_diffrn_reflns_theta_full        42.35
_diffrn_reflns_theta_max         42.35
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       plate
_exptl_crystal_F_000             10568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6358
_refine_ls_number_reflns         38871
_refine_ls_number_restraints     6226
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.3196
_refine_ls_R_factor_gt           0.2117
_refine_ls_shift/su_max          0.259
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.3800P)^2^+15.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5216
_refine_ls_wR_factor_ref         0.5839
_reflns_number_gt                13844
_reflns_number_total             38871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110677a_si_002.cif
_cod_data_source_block           nd06ox
_cod_original_cell_volume        28822(5)
_cod_database_code               4105711