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_4105712
_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            'C254 H244 Cl2 N38 O66'
_chemical_formula_weight         4955.73
_chemical_name_systematic
; 
 ? 
;
_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                91.736(6)
_cell_angle_beta                 106.690(5)
_cell_angle_gamma                97.015(5)
_cell_formula_units_Z            2
_cell_length_a                   21.925(4)
_cell_length_b                   27.301(5)
_cell_length_c                   28.332(6)
_cell_measurement_reflns_used    20440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      3.48
_cell_volume                     16085(5)
_computing_data_collection       'XDS (Kabsch, 2010'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_radiation_source         'EMBL DESY X11'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84900
_diffrn_reflns_av_R_equivalents  0.2547
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            182422
_diffrn_reflns_theta_full        22.70
_diffrn_reflns_theta_max         22.70
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.9864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_description       prism
_exptl_crystal_F_000             5192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0086(7)
_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   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3304
_refine_ls_number_reflns         23921
_refine_ls_number_restraints     3232
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1989
_refine_ls_R_factor_gt           0.1861
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+65.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4393
_refine_ls_wR_factor_ref         0.4513
_reflns_number_gt                20440
_reflns_number_total             23921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110677a_si_003.cif
_cod_data_source_block           nd07
_cod_database_code               4105712