1-[2-(4-Chlorophenyl)-5-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethanone
Fun, Hoong-Kun; Arshad, Suhana; Shyma, P. C.; Kalluraya, Balakrishna; Arulmoli, T.; Acta Crystallographica Section E 68 (2012) o1901–; doi:10.1107/S1600536812023100

data_2235051
_publ_section_title
;
 1-[2-(4-Chlorophenyl)-5-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethanone
;
_journal_coeditor_code           HB6803
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1901
_journal_paper_doi               10.1107/S1600536812023100
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H14 Cl N3 O2'
_chemical_formula_moiety         'C16 H14 Cl N3 O2'
_chemical_formula_sum            'C16 H14 Cl N3 O2'
_chemical_formula_weight         315.75
_chemical_name_systematic
;
1-[2-(4-Chlorophenyl)-5-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethanone
;
_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                68.2140(10)
_cell_angle_beta                 84.7070(10)
_cell_angle_gamma                87.6230(10)
_cell_formula_units_Z            2
_cell_length_a                   5.8623(2)
_cell_length_b                   10.9912(5)
_cell_length_c                   12.2815(5)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      3.14
_cell_volume                     731.67(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_diffrn_measurement_method       '\f and \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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19562
_diffrn_reflns_theta_full        32.62
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.8986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.3111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                4768
_reflns_number_total             5301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6803.cif
_cod_data_source_block           I
_cod_database_code               2235051
_cod_database_fobs_code          2235051