Molecular Recognition in Cyclodextrin Complexes of Amino Acid Derivatives. 1. Crystallographic Studies of β-Cyclodextrin Complexes with N-Acetyl-l-phenylalanine Methyl Ester and N-Acetyl-l-phenylalanine Amide Pseudopeptides
Joanna L. Clark; John J. Stezowski; Journal of the American Chemical Society 123 (2001) 9880–9888; doi:10.1021/ja003717v

data_4115714
_publ_section_title
;
 Molecular Recognition in Cyclodextrin Complexes of Amino Acid
 Derivatives. 1. Crystallographic Studies of \b-Cyclodextrin Complexes
 with N-Acetyl-l-phenylalanine Methyl Ester and N-Acetyl-l-phenylalanine
 Amide Pseudopeptides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9880
_journal_page_last               9888
_journal_paper_doi               10.1021/ja003717v
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C108 H216 N2 O176'
_chemical_formula_weight         4358.83
_chemical_name_common            N-acetyl-L-F-amide/Beta-cyclodextrin
_chemical_name_systematic
;
 ?
;
_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                103.32(6)
_cell_angle_beta                 112.86(6)
_cell_angle_gamma                99.22(6)
_cell_formula_units_Z            1
_cell_length_a                   18.12(6)
_cell_length_b                   15.40(6)
_cell_length_c                   15.53(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3732(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'MarResearch image plate 18cm'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22061
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             2286
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_extinction_coef       0.208(8)
_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   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1720
_refine_ls_number_reflns         12425
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1794P)^2^+1.3160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                11842
_reflns_number_total             12425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja003717v_2.cif
_cod_data_source_block           ni281
_cod_original_cell_volume        3732(24)
_cod_database_code               4115714