Crystal structure of 3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
Al-Alshaikh, Monirah A.; Abuelizz, Hatem A.; El-Emam, Ali A.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago; Acta Crystallographica Section E 72 (2016) 269–272; doi:10.1107/S2056989016000992

data_2241532
_publ_section_title
;
 Crystal structure of
 3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           SU5269
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              269
_journal_page_last               272
_journal_paper_doi               10.1107/S2056989016000992
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C18 H20 N4 O2 S2'
_chemical_formula_moiety         'C18 H20 N4 O2 S2'
_chemical_formula_sum            'C18 H20 N4 O2 S2'
_chemical_formula_weight         388.5
_chemical_name_systematic
3-{[4-(2-Methoxyphenyl)piperazin-1-yl]methyl}-5-(thiophen-2-yl)-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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.4130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2925(2)
_cell_length_b                   10.07450(10)
_cell_length_c                   11.97260(10)
_cell_measurement_reflns_used    11296
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      70.475
_cell_measurement_theta_min      3.675
_cell_volume                     1841.28(3)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13494
_diffrn_reflns_theta_full        70.65
_diffrn_reflns_theta_max         70.65
_diffrn_reflns_theta_min         5.26
_exptl_absorpt_coefficient_mu    2.796
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.7042
_exptl_crystal_size_mid          0.5109
_exptl_crystal_size_min          0.4128
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.653
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+2.0480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                3401
_reflns_number_total             3545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5269sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241532
_cod_database_fobs_code          2241532