3,5,5-Triphenyl-4,5-dihydro-1,2,4-oxadiazole
Szczepankiewicz, Wojciech; Suwiński, Jerzy; Słowikowska, Joanna; Acta Crystallographica Section C 55 (1999) 2156–2158; doi:10.1107/S0108270199012482

data_2009346
_publ_section_title
;
 3,5,5-Triphenyl-4,5-dihydro-1,2,4-oxadiazole
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2156
_journal_page_last               2158
_journal_paper_doi               10.1107/S0108270199012482
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C20 H16 N2 O1'
_chemical_formula_moiety         'C20 H16 N2 O1'
_chemical_formula_sum            'C20 H16 N2 O'
_chemical_formula_weight         300.35
_chemical_name_systematic        ' 3,5,5-triphenyl-(4H)-1,2,4-oxadiazoline'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.667(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3000(8)
_cell_length_b                   5.4550(10)
_cell_length_c                   34.976(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      5.97
_cell_volume                     3109.7(6)
_computing_cell_refinement       KM4B8
_computing_data_collection       'KM4B8 (Ga\/ldecki et al., 1997a)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki et al., 1997b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_measurement_device_type  'KM4 (KUMA Diffraction)'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            6705
_diffrn_reflns_theta_max         78.22
_diffrn_standards_decay_%        0.67
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.173
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0690P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                2686
_reflns_number_total             6482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1322.cif
_cod_data_source_block           (III)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H16 N2 O1'
_cod_database_code               2009346