Amphipathic Helices from Aromatic Amino Acid Oligomers
Elizabeth R. Gillies; Christel Dolain; Jean-Michel Léger; Ivan Huc; Journal of Organic Chemistry 71 (2006) 7931–7939; doi:10.1021/jo0603577

data_4021998
_publ_section_title
;
 Amphipathic Helices from Aromatic Amino Acid Oligomers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7931
_journal_page_last               7939
_journal_paper_doi               10.1021/jo0603577
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C152 H166 F12 N24 O36'
_chemical_formula_weight         3133.09
_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                89.712(2)
_cell_angle_beta                 78.770(2)
_cell_angle_gamma                80.944(2)
_cell_formula_units_Z            2
_cell_length_a                   17.0458(3)
_cell_length_b                   21.4658(3)
_cell_length_c                   21.6536(5)
_cell_measurement_temperature    153(2)
_cell_volume                     7671.8(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Rigaku RAXIS Rapid'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            82569
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         6.35
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.8392
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3284
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00045(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   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2060
_refine_ls_number_reflns         18982
_refine_ls_number_restraints     2068
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          1.273
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.4300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4073
_refine_ls_wR_factor_ref         0.4387
_reflns_number_gt                17119
_reflns_number_total             18982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0603577si20060221_083136.cif
_cod_database_code               4021998