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_4021996
_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            'C30 H28 F3 N5 O8'
_chemical_formula_weight         643.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.568(3)
_cell_length_b                   36.381(7)
_cell_length_c                   9.457(6)
_cell_measurement_temperature    163(2)
_cell_volume                     2917(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      163(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            33260
_diffrn_reflns_theta_full        72.49
_diffrn_reflns_theta_max         72.49
_diffrn_reflns_theta_min         4.86
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.8609
_exptl_absorpt_correction_T_min  0.8206
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00000(14)
_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   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.971
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1034P)^2^+2.1922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                4949
_reflns_number_total             5117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0603577si20060221_083057.cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021996