Ethyl ({5-[5'-(2-ethoxy-2-oxoethoxy)-4,4''-difluoro-1,1':3',1''-terphenyl-4'-yl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate
Fun, Hoong-Kun; Arshad, Suhana; Samshuddin, S.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 68 (2012) o674–o675; doi:10.1107/S1600536812005028

data_2233894
_publ_section_title
;
 Ethyl
 ({5-[5'-(2-ethoxy-2-oxoethoxy)-4,4''-difluoro-1,1':3',1''-terphenyl-4'-yl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate
;
_journal_coeditor_code           IS5061
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o674
_journal_page_last               o675
_journal_paper_doi               10.1107/S1600536812005028
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H24 F2 N2 O6 S'
_chemical_formula_moiety         'C28 H24 F2 N2 O6 S'
_chemical_formula_sum            'C28 H24 F2 N2 O6 S'
_chemical_formula_weight         554.55
_chemical_name_systematic
;
Ethyl ({5-[5'-(2-ethoxy-2-oxoethoxy)-4,4''-difluoro-1,1':3',1''-terphenyl-
4'-yl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate
;
_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                81.058(2)
_cell_angle_beta                 82.987(2)
_cell_angle_gamma                83.646(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2721(8)
_cell_length_b                   10.2740(10)
_cell_length_c                   16.2342(16)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.49
_cell_volume                     1346.8(2)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25187
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.9279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0612
_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^)+(0.1038P)^2^+1.0279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                5142
_reflns_number_total             7034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5061.cif
_cod_data_source_block           I
_cod_database_code               2233894
_cod_database_fobs_code          2233894