Solution- and Solid-State Evidence for Alkali Metal Cation-π Interactions with Indole, the Side Chain of Tryptophan
Stephen L. De Wall; Eric S. Meadows; Leonard J. Barbour; George W. Gokel; Journal of the American Chemical Society 121 (1999) 5613–5614; doi:10.1021/ja9907921

data_4116418
_publ_section_title
;
 Solution- and Solid-State Evidence for Alkali Metal Cation-\p
 Interactions with Indole, the Side Chain of Tryptophan
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5613
_journal_page_last               5614
_journal_paper_doi               10.1021/ja9907921
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C32 H44 I N4 Na O4'
_chemical_formula_weight         698.60
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.8540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3841(9)
_cell_length_b                   12.1395(6)
_cell_length_c                   15.4777(8)
_cell_measurement_temperature    173(2)
_cell_volume                     3264.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9866
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.035
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1440
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+3.8827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                3172
_reflns_number_total             3609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9907921_2.cif
_cod_data_source_block           IndoleNaI
_cod_database_code               4116418