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_4113718
_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_compound_source        Synthesized
_chemical_formula_sum            'C69 H100 N12 O15'
_chemical_formula_weight         1337.61
_chemical_name_common            Boc-(Val-Ala-Phe-Aib)3-OMe
_chemical_name_systematic
;  
 t-Butoxycarbonyl-valyl-alanyl-phenylalanyl-(alpha-aminoisobutyryl)-valyl
 -alanyl-phenylalanyl-(alpha-aminoisobutyryl)-valyl-alanyl-phenylalanyl-
 (alpha-aminoisobutyryl)-methyl ester
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.779(13)
_cell_length_b                   8.839(2)
_cell_length_c                   23.369(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7747(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'vector search, tangent expansion '
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker 4-circle diffr.  '
_diffrn_measurement_method       'theta/ 2theta scan '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.2615
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11797
_diffrn_reflns_theta_max         57.61
_diffrn_reflns_theta_min         1.95
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.666
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       'prism with cracks '
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.28(102)
_refine_ls_extinction_coef       0.00036(10)
_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_all   1.015
_refine_ls_goodness_of_fit_obs   1.404
_refine_ls_hydrogen_treatment    'riding on C or N to which bonded '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         5776
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.398
_refine_ls_R_factor_all          0.2603
_refine_ls_R_factor_obs          0.1022
_refine_ls_shift/esd_max         -0.131
_refine_ls_shift/esd_mean        0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3143
_refine_ls_wR_factor_obs         0.2091
_reflns_number_observed          1877
_reflns_number_total             5784
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0341283si20030111_113300_2.cif
_cod_data_source_block           vaf12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7746.5(35)
_cod_database_code               4113718