Aromatic-Aromatic Interactions in Crystal Structures of Helical Peptide Scaffolds Containing Projecting Phenylalanine Residues
Subrayashastry Aravinda; Narayanaswamy Shamala; Chittaranjan Das; Arumugam Sriranjini; Isabella L. Karle; Padmanabhan Balaram; Journal of the American Chemical Society 125 (2003) 5308–5315; doi:10.1021/ja0341283

data_4113719
_publ_section_title
;
 Aromatic-Aromatic Interactions in Crystal Structures of Helical Peptide
 Scaffolds Containing Projecting Phenylalanine Residues
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5308
_journal_page_last               5315
_journal_paper_doi               10.1021/ja0341283
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         '2(C47 H70 N8 O11) * 4 H2O '
_chemical_formula_sum            'C47 H70 N8 O13'
_chemical_formula_weight         955.11
_chemical_name_common            Boc-Aib-Ala-Phe-Aib-Phe-Ala-Val-Aib-OMe
_chemical_name_systematic
; 
 t-Butoxycarbonyl-(alpha-aminoisobutyryl)-alanyl-phenylalanyl-
 (alpha-aminoisobutyryl)-phenylalanyl-alanyl-valyl-(alpha-aminoisobutyryl)-
 methyl ester tetrahydrate
;
_space_group_IT_number           1
_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                116.405(5)
_cell_angle_beta                 95.535(7)
_cell_angle_gamma                93.164(6)
_cell_formula_units_Z            2
_cell_length_a                   10.802(3)
_cell_length_b                   16.361(5)
_cell_length_c                   17.853(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2795.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .900
_diffrn_measured_fraction_theta_max .900
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.2646
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29202
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             1024
_refine_diff_density_max         .453
_refine_diff_density_min         -.230
_refine_diff_density_rms         .053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.0(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.733
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         20761
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.732
_refine_ls_R_factor_all          0.2345
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          1.472
_refine_ls_shift/su_mean         0.112
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2712
_reflns_number_gt                6562
_reflns_number_total             20761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0341283si20030111_113300_3.cif
_cod_data_source_block           fav8
_cod_database_code               4113719