Molecular Recognition of N-Acetylneuraminic Acid with Acyclic Benzimidazolium- and Aminopyridine/guanidinium-Based Receptors
Monika Mazik; Hüseyin Cavga; Journal of Organic Chemistry 72 (2007) 831–838; doi:10.1021/jo061901e

data_4022629
_publ_section_title
;
 Molecular Recognition of N-Acetylneuraminic Acid with Acyclic
 Benzimidazolium- and Aminopyridine/guanidinium-Based Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              831
_journal_page_last               838
_journal_paper_doi               10.1021/jo061901e
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C39 H59 N7 O5'
_chemical_formula_weight         705.93
_space_group_IT_number           2
_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                74.466(2)
_cell_angle_beta                 68.535(2)
_cell_angle_gamma                82.989(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8662(4)
_cell_length_b                   13.0458(4)
_cell_length_c                   13.6776(4)
_cell_measurement_temperature    203(2)
_cell_volume                     2057.77(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            84108
_diffrn_reflns_theta_full        27.21
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0063(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   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.6386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                6554
_reflns_number_total             9152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061901esi20060921_051859.cif
_cod_data_source_block           hc213_mmz_0m
_cod_database_code               4022629