5-(Adamantan-1-yl)-3-[(4-benzylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione
El-Emam, Ali A.; El-Brollosy, Nasser R.; Attia, Mohamed I.; Said-Abdelbaky, Mohammed; García-Granda, Santiago; Acta Crystallographica Section E 68 (2012) o2172–o2173; doi:10.1107/S1600536812027249

data_2235407
_publ_section_title
;
 5-(Adamantan-1-yl)-3-[(4-benzylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           FF2070
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2172
_journal_page_last               o2173
_journal_paper_doi               10.1107/S1600536812027249
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H32 N4 O1 S1'
_chemical_formula_moiety         'C24 H32 N4 O1 S1'
_chemical_formula_sum            'C24 H32 N4 O S'
_chemical_formula_weight         424.61
_chemical_name_systematic
;
5-(Adamantan-1-yl)-3-[(4-benzylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-
2(3<i>H</i>)-thione
;
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6417(9)
_cell_length_b                   17.198(2)
_cell_length_c                   12.7740(10)
_cell_measurement_reflns_used    1030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6117
_cell_measurement_theta_min      3.8166
_cell_volume                     2316.8(4)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 1999), PLATON (Spek, 2009), PARST95 (Nardelli,
1995) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9969
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         70.74
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.1097
_exptl_crystal_size_mid          0.0924
_exptl_crystal_size_min          0.0177
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0709
_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^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                2049
_reflns_number_total             4368
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2070.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H32 N4 O1 S1'
_cod_database_code               2235407
_cod_database_fobs_code          2235407