2-(Biphenyl-4-yl)-5-[3-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridine-5-ylsulfonyl)thiophen-2-yl]-1,3,4-oxadiazole
Fun, Hoong-Kun; Hemamalini, Madhukar; Rai, Sankappa; Isloor, A. M.; Shetty, Prakash; Acta Crystallographica Section E 67 (2011) o2781–o2782; doi:10.1107/S1600536811038621

data_2232075
_publ_section_title
;
 2-(Biphenyl-4-yl)-5-[3-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridine-5-ylsulfonyl)thiophen-2-yl]-1,3,4-oxadiazole
;
_journal_coeditor_code           TK2792
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2781
_journal_page_last               o2782
_journal_paper_doi               10.1107/S1600536811038621
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H19 N3 O3 S3'
_chemical_formula_moiety         'C25 H19 N3 O3 S3'
_chemical_formula_sum            'C25 H19 N3 O3 S3'
_chemical_formula_weight         505.61
_chemical_name_systematic
;
2-(Biphenyl-4-yl)-5-[3-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridine-
5-ylsulfonyl)thiophen-2-yl]-1,3,4-oxadiazole
;
_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                69.2530(10)
_cell_angle_beta                 76.7940(10)
_cell_angle_gamma                77.4600(10)
_cell_formula_units_Z            2
_cell_length_a                   7.91080(10)
_cell_length_b                   12.09430(10)
_cell_length_c                   12.9498(2)
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      33.50
_cell_measurement_theta_min      2.67
_cell_volume                     1115.30(3)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33050
_diffrn_reflns_theta_full        33.83
_diffrn_reflns_theta_max         33.83
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.8885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         8887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.3497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                5904
_reflns_number_total             8887
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2792.cif
_cod_data_source_block           I
_cod_original_cell_volume        1115.30(2)
_cod_database_code               2232075
_cod_database_fobs_code          2232075