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_4023544
_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            'C84 H81 Cl3 N6 O9'
_chemical_formula_weight         1424.9
_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             2008-01-07T10:14:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.6240(10)
_cell_angle_beta                 105.8800(10)
_cell_angle_gamma                112.1740(10)
_cell_formula_units_Z            2
_cell_length_a                   16.1795(3)
_cell_length_b                   16.5809(3)
_cell_length_c                   16.6482(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3921.97(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28143
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0113(16)
_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   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         20620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.2288
_refine_ls_R_factor_gt           0.1276
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1696P)^2^+2.4375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3142
_refine_ls_wR_factor_ref         0.394
_reflns_number_gt                9100
_reflns_number_total             20620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800461r-File004.cif
_cod_data_source_block           ck95_back3
_cod_database_code               4023544