<i>N</i>-Phenyl-<i>N</i>-{4-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]phenyl}aniline
Li-Ping Han; Bin Li; Jie Liu; Acta Crystallographica Section E 64 (2008) o242–o242; doi:10.1107/S1600536807065245

data_2216892
_publ_section_title
<i>N</i>-Phenyl-<i>N</i>-{4-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]phenyl}aniline
_journal_coeditor_code           BG2156
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o242
_journal_page_last               o242
_journal_paper_doi               10.1107/S1600536807065245
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C25 H18 N4 O'
_chemical_formula_moiety         'C25 H18 N4 O'
_chemical_formula_sum            'C25 H18 N4 O'
_chemical_formula_weight         390.43
_chemical_name_systematic
<i>N</i>-Phenyl-<i>N</i>-{4-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]phenyl}aniline
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7125(9)
_cell_length_b                   14.1797(12)
_cell_length_c                   12.7835(11)
_cell_measurement_reflns_used    2767
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.060
_cell_measurement_theta_min      0.967
_cell_volume                     1941.8(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10383
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                1655
_reflns_number_total             2015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2156.cif
_cod_data_source_block           I
_cod_database_code               2216892
_cod_database_fobs_code          2216892