Crystal structure of 3-[(4-benzylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
Al-Omary, Fatmah A. M.; El-Emam, Ali A.; Ghabbour, Hazem A.; Chidan Kumar, C. S.; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 71 (2015) o175–o176; doi:10.1107/S2056989015002273

data_2240424
_publ_section_title
;
 Crystal structure of
 3-[(4-benzylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
;
_journal_coeditor_code           SJ5443
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o175
_journal_page_last               o176
_journal_paper_doi               10.1107/S2056989015002273
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H20 N4 O S2'
_chemical_formula_moiety         'C18 H20 N4 O S2'
_chemical_formula_sum            'C18 H20 N4 O S2'
_chemical_formula_weight         372.50
_chemical_name_systematic
3-[(4-Benzylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 130.283(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6909(5)
_cell_length_b                   29.3658(13)
_cell_length_c                   15.6179(6)
_cell_measurement_reflns_used    9237
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.36
_cell_volume                     3740.4(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
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            88935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.589
_diffrn_reflns_theta_min         2.201
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         11407
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+3.9136P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                10339
_reflns_number_total             11407
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5443sup1.cif
_cod_data_source_block           I
_cod_database_code               2240424
_cod_database_fobs_code          2240424
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_checksum              54262
_shelx_res_checksum              14414
_shelxl_version_number           20.13