Binding interactions between 3-aryl-1,2,4-oxadiazol-5-ones and a trisimidazoline base
Reichert, Anja; Fröhlich, Roland; Ferguson, Roderick; Kraft, Arno; Journal of the Chemical Society, Perkin Transactions 1  (2001) 1321–; doi:10.1039/b009451j

data_7204057
_publ_section_title
;
 Binding interactions between 3-aryl-1,2,4-oxadiazol-5-ones and a
 trisimidazoline base
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1321
_journal_paper_doi               10.1039/b009451j
_journal_year                    2001
_chemical_formula_sum            'C75 H110 N12 O10'
_chemical_formula_weight         1339.75
_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                85.76(2)
_cell_angle_beta                 81.87(4)
_cell_angle_gamma                85.32(4)
_cell_formula_units_Z            2
_cell_length_a                   8.775(6)
_cell_length_b                   14.312(3)
_cell_length_c                   30.069(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      10.62
_cell_volume                     3718(3)
_computing_cell_refinement       'Express (Nonius B.V., 1994)'
_computing_data_collection       'Express (Nonius B.V., 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1921
_diffrn_reflns_av_sigmaI/netI    0.4156
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8233
_diffrn_reflns_theta_full        49.83
_diffrn_reflns_theta_max         49.83
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.8824
_exptl_absorpt_correction_type   'empirical via \y scan data'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    'refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7581
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.3872
_refine_ls_R_factor_gt           0.0957
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.3023
_reflns_number_gt                2053
_reflns_number_total             7581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009451j.txt
_cod_data_source_block           fro1070
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204057