4-[5-(4-Benzoyl-oxyphen-yl)-1,2,4-oxa-diazol-3-yl]phenyl benzoate.
Manjunath, B. C.; Madan Kumar, S.; Vinay Kumar, K. S.; Prabhuswamy, M.; Sadashiva, M. P.; Lokanath, N. K.; Acta crystallographica. Section E, Structure reports online 69 (2013) o543–; doi:10.1107/S1600536813006922

data_2311140
_publ_section_title
;
 4-[5-(4-Benzoyl-oxyphen-yl)-1,2,4-oxa-diazol-3-yl]phenyl benzoate.
;
_journal_coeditor_code           SJ5303
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o543
_journal_paper_doi               10.1107/S1600536813006922
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C28 H18 N2 O5'
_chemical_formula_moiety         'C28 H18 N2 O5'
_chemical_formula_sum            'C28 H18 N2 O5'
_chemical_formula_weight         462.44
_chemical_name_common
;
4,4^1^-(1,2,4-Oxadiazole-3,5-diyl)bis(4,1-phenylene) dibenzoate
;
_chemical_name_systematic
;
4-[5-(4-Benzoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl benzoate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 107.159(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.069(18)
_cell_length_b                   6.063(5)
_cell_length_c                   18.727(16)
_cell_measurement_reflns_used    4513
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.0
_cell_volume                     2286(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21331
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0786P)^2^+0.5948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                2518
_reflns_number_total             4513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5303sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311140