5-(4,4''-Difluoro-5'-hydroxy-1,1':3',1''-terphenyl-4'-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
Fun, Hoong-Kun; Arshad, Suhana; Samshuddin, S.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 67 (2011) o3372–; doi:10.1107/S1600536811048471

data_2232725
_publ_section_title
;
 5-(4,4''-Difluoro-5'-hydroxy-1,1':3',1''-terphenyl-4'-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           HB6502
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3372
_journal_paper_doi               10.1107/S1600536811048471
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H21 F2 N3 O3 S'
_chemical_formula_moiety         'C25 H21 F2 N3 O3 S'
_chemical_formula_sum            'C25 H21 F2 N3 O3 S'
_chemical_formula_weight         481.51
_chemical_name_systematic
;
5-(4,4''-Difluoro-5'-hydroxy-1,1':3',1''-terphenyl-4'-yl)-3-(morpholin-4-
ylmethyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 94.202(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0547(14)
_cell_length_b                   11.4125(11)
_cell_length_c                   25.364(2)
_cell_measurement_reflns_used    6002
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.30
_cell_volume                     4634.8(7)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23057
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.9155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0688P)^2^+1.5310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                4139
_reflns_number_total             6182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6502.cif
_cod_data_source_block           I
_cod_original_cell_volume        4634.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232725
_cod_database_fobs_code          2232725