Conformation-Selective Synthesis and Binding Properties of N-Benzylhexahomotriaza-p-chlorocalix[3]trinaphthylamide
Chatthai Kaewtong; Nongnuj Muangsin; Narongsak Chaichit; Buncha Pulpoka; Journal of Organic Chemistry 73 (2008) 5574–5577; doi:10.1021/jo800461r

data_4023543
_publ_contact_author             'Pulpoka, Buncha'
_publ_contact_author_email       Buncha.P@chula.ac.th
_publ_section_title
;
 Conformation-Selective Synthesis and Binding Properties of
 N-Benzylhexahomotriaza-p-chlorocalix[3]trinaphthylamide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5574
_journal_page_last               5577
_journal_paper_doi               10.1021/jo800461r
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C57 H60 Cl3 N3 O6'
_chemical_formula_weight         989.43
_chemical_name_systematic
;
 ?
;
_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_date             2008-01-07T11:00:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.6220(10)
_cell_angle_beta                 96.2840(10)
_cell_angle_gamma                92.6350(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3761(6)
_cell_length_b                   14.4152(7)
_cell_length_c                   28.8382(14)
_cell_measurement_temperature    293(2)
_cell_volume                     5508.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            39405
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         28866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.179
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+5.2421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2606
_reflns_number_gt                16512
_reflns_number_total             28866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800461r-File003.cif
_cod_data_source_block           ck100ms
_cod_database_code               4023543